Gaussian 16 GINC-HAMILTON21 APULGAR Optimization ametoctradin CONF58 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 590 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H25N5)] C1[X(C15H25N5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 250.19399999999985 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,-3.0498,1.8583;1.1373,-3.0708,-.4237;-.4906,-1.3306,2.9569;.6581,-3.8331,2.9442;1.5585,-4.8464,1.1375;-.1184,2.717,.6853;.4358,1.3033,.8327;-.3801,3.1347,-.7573;-.5631,.206,.4546;-.848,4.579,-.8866;.0121,-1.1781,.5776;-1.0732,5.0074,-2.3307;.6083,-1.8565,-.5027;-1.5223,6.4561,-2.4719;.0091,-1.8112,1.8192;.6476,-1.2357,-1.8708;1.1045,-3.6594,.7609;-1.7342,6.8709,-3.92;-.6065,-1.5669,-2.677;1.2615,-4.8855,2.4414;.5944,3.4182,1.1303;-1.0398,2.8135,1.2706;1.3341,1.1981,.2158;.7622,1.1506,1.8656;.5384,2.9985,-1.3395;-1.127,2.4771,-1.2135;-.9235,.3619,-.5619;-1.4575,.2991,1.0797;-1.7744,4.7142,-.3176;-.1092,5.2422,-.423;-1.8187,4.3507,-2.7929;-.1483,4.8599,-2.8996;-.7788,7.1131,-2.0095;-2.4491,6.6064,-1.9094;1.523,-1.6262,-2.3914;.775,-.154,-1.8076;-.8167,6.7628,-4.5025;-2.5005,6.2592,-4.4011;-2.0507,7.9123,-3.9987;-.547,-1.1291,-3.674;-1.5098,-1.1838,-2.1997;-.723,-2.6451,-2.7933;-.365,-1.8354,3.8201;-.8159,-.381,3.0158;1.5015,-5.7322,3.0676; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500000/Gau-1940827.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500000/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ametoctradin CONF58 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 20 4 15 17 13 17 15 43 44 20 17 20 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 15 14 31 32 16 18 33 34 19 35 36 37 38 39 40 41 42 45 1.3427 1.3553 1.3692 1.3269 1.3231 1.3323 1.0078 1.0055 1.3132 1.3255 1.3379 1.5256 1.5244 1.0945 1.0958 1.5313 1.0947 1.0939 1.5236 1.096 1.0948 1.5039 1.0897 1.0951 1.523 1.0957 1.0957 1.4081 1.3937 1.5233 1.0958 1.0958 1.5029 1.5212 1.0946 1.0946 1.5272 1.0908 1.0909 1.0921 1.0921 1.0913 1.0904 1.0911 1.0907 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 15 13 15 15 43 1 17 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 10 14 14 31 2 2 11 12 12 12 18 18 33 1 1 3 13 13 13 19 19 35 1 1 2 14 14 14 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 17 17 17 43 44 44 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 31 32 31 32 32 11 16 16 18 33 34 33 34 34 3 11 11 19 35 36 35 36 36 2 5 5 37 38 39 38 39 39 40 41 42 41 42 42 5 45 45 125.9239 111.019 123.0534 116.777 120.2642 120.7943 117.5969 101.0794 103.1251 114.063 108.5298 109.6012 108.7182 109.6943 105.9039 113.7772 109.431 109.2043 109.1065 109.134 105.8877 113.13 108.9523 110.2891 109.2778 108.9359 106.005 112.9422 110.0923 109.3219 109.5405 110.1171 104.4886 113.112 109.4267 109.3168 109.4308 109.3078 105.9991 122.8619 119.3447 117.7474 113.5156 109.3881 109.2438 109.2843 109.1918 105.9389 124.3352 114.9507 120.6926 112.8695 109.3537 109.425 109.4629 109.5031 105.9944 117.1865 116.0981 126.7094 111.6846 107.9151 111.0961 109.2318 109.9642 106.7896 121.9665 107.9203 130.1085 111.3256 111.3654 111.6679 107.4026 107.4413 107.4121 110.5375 111.8833 110.9997 107.7057 107.7739 107.773 116.8558 120.5559 122.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 17 4 4 17 17 4 4 15 15 17 17 13 13 43 43 44 44 1 1 20 20 17 17 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 8 8 8 29 29 29 30 30 30 9 9 15 15 9 9 13 13 10 10 10 31 31 31 32 32 32 2 2 2 11 11 11 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 4 15 15 15 15 17 17 17 17 13 13 17 17 15 15 15 15 20 20 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 3 11 3 11 2 5 2 5 11 16 1 5 1 11 1 11 5 45 1 2 4 45 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 2 16 2 16 1 3 1 3 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -179.5022 -0.1839 -0.8099 -179.9814 179.9494 0.7779 -179.1287 0.1636 0.2127 179.5049 -0.7389 -179.059 -0.2525 -179.3721 6.6136 -174.3145 173.0577 -7.8703 0.1525 179.959 -0.0631 179.1519 -0.0595 -179.8618 -67.9589 54.3651 169.8496 170.6858 -66.9901 48.4944 55.4628 177.7868 -66.7287 -176.3088 -54.5551 61.4061 -55.0579 66.6958 -177.343 60.32 -177.9263 -61.9652 178.728 55.937 -58.3029 56.2252 -66.5657 179.1944 -59.0418 178.1672 63.9274 178.4493 -59.271 56.4073 56.8786 179.1582 -65.1634 -58.5133 63.7664 179.4447 -93.4838 83.991 29.614 -152.9112 143.9902 -38.5351 -179.1823 58.477 -57.067 58.5404 -63.8003 -179.3443 -57.1353 -179.476 64.9801 179.2407 -2.5305 1.7279 179.9567 -179.2395 1.6798 -1.6362 179.2831 179.634 57.5316 -58.1609 -57.9679 179.9298 64.2373 57.4898 -64.6126 179.695 90.3051 -29.767 -146.5173 -88.0818 151.8461 35.0958 -59.6447 60.1891 -179.7328 62.3963 -177.7699 -57.6918 178.194 -61.9722 58.1059 -178.5568 61.4126 -59.0205 -59.261 -179.2915 60.2754 57.6251 -62.4054 177.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 610 A 590 A 920 610 1528.0800491517 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 590 RedAO= T EigKep= 1.30D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.17D-07 NBFU= 589 Berny optimization. local minimum Step number 23 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00271 0.00368 0.00407 0.00411 0.00450 0.00457 0.00484 0.00495 0.00763 0.00976 0.01590 0.01754 0.02163 0.02206 0.02337 0.02397 0.02531 0.02568 0.02667 0.02814 0.03453 0.03518 0.03526 0.03566 0.03623 0.03792 0.04277 0.04360 0.04753 0.04851 0.04877 0.04885 0.04899 0.04906 0.05398 0.05492 0.05529 0.05533 0.05590 0.05635 0.06300 0.08469 0.08474 0.08531 0.08538 0.08657 0.08715 0.09320 0.09621 0.12276 0.12291 0.12307 0.12356 0.12431 0.12477 0.12827 0.13268 0.15056 0.15883 0.15920 0.16001 0.16003 0.16010 0.16041 0.16045 0.16095 0.21332 0.21707 0.21907 0.21938 0.22031 0.22215 0.22489 0.22654 0.24342 0.24566 0.24933 0.25044 0.25267 0.25760 0.26896 0.28925 0.29597 0.29929 0.30028 0.30055 0.30208 0.30308 0.30993 0.32117 0.32696 0.33825 0.34139 0.34149 0.34149 0.34155 0.34165 0.34172 0.34262 0.34285 0.34296 0.34312 0.34410 0.34499 0.34548 0.34564 0.34573 0.34687 0.34693 0.34729 0.34758 0.34765 0.35061 0.35562 0.36200 0.41587 0.45656 0.46224 0.46726 0.46936 0.49257 0.51716 0.53727 0.57787 0.58805 0.60501 0.61384 0.61461 -2.64533540e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 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3.12948 -0.00079 3.14094 -1.13854 0.99260 3.01621 3.02080 -1.13125 0.89236 1.00665 3.13780 -1.12178 -3.08570 -0.95919 1.06926 -0.96387 1.16265 -3.09208 1.05295 -3.10372 -1.07526 -3.07676 1.06476 -0.94114 1.06740 -1.07427 -3.08017 -0.94622 -3.08789 1.18940 -3.14022 -1.00978 1.01067 1.01909 -3.13365 -1.11320 -1.00080 1.12964 -3.13309 -1.61416 1.49240 0.53135 -2.64528 2.53767 -0.63896 3.13770 1.00688 -1.01451 1.00763 -1.12319 3.13860 -1.01308 3.13929 1.11790 3.13354 -0.04429 0.02663 3.13199 -3.13615 0.03346 -0.02789 -3.14146 3.13977 1.00822 -1.01206 -1.01112 3.14052 1.12024 1.00776 -1.12378 3.13912 1.56934 -0.52692 -2.56996 -1.53921 2.64772 0.60467 -1.04604 1.04360 3.14042 1.08258 -3.11097 -1.01415 3.10885 -1.08469 1.01212 -3.12128 1.06579 -1.03235 -1.04179 -3.13790 1.04714 1.01028 -1.08583 3.09921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.001481 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.314224e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 20 4 15 17 13 17 15 43 44 20 17 20 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 15 14 31 32 16 18 33 34 19 35 36 37 38 39 40 41 42 45 1.3669 1.3655 1.3839 1.3416 1.3303 1.3469 1.0104 1.008 1.3291 1.3426 1.3491 1.5339 1.533 1.0968 1.0983 1.5412 1.0965 1.0959 1.5318 1.0982 1.0963 1.5111 1.0892 1.0961 1.5314 1.0981 1.098 1.4148 1.4004 1.532 1.0982 1.0982 1.5103 1.5303 1.0972 1.0973 1.5381 1.0922 1.0919 1.0955 1.0955 1.0947 1.0937 1.0938 1.0935 1.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 15 13 15 15 43 1 17 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 10 14 14 31 2 2 11 12 12 12 18 18 33 1 1 3 13 13 13 19 19 35 1 1 2 14 14 14 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 17 17 17 43 44 44 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 31 32 31 32 32 11 16 16 18 33 34 33 34 34 3 11 11 19 35 36 35 36 36 2 5 5 37 38 39 38 39 39 40 41 42 41 42 42 5 45 45 126.4812 110.6629 122.8546 116.7387 118.885 120.2576 117.6499 101.2166 103.4956 114.4878 108.5404 109.2231 108.7511 109.2921 106.2203 113.7571 109.6456 109.185 108.8238 108.9707 106.1802 113.0716 109.0525 110.0055 109.321 108.8583 106.3067 112.9722 109.9394 109.243 109.5479 109.6735 105.1705 113.4952 109.1688 109.2527 109.2052 109.242 106.2201 122.8747 119.0699 118.0263 113.5283 109.2887 109.2654 109.1364 109.1582 106.2039 124.1952 114.9019 120.8734 113.074 109.1751 109.1613 109.4753 109.4746 106.2513 116.9765 116.1615 126.8439 111.7661 107.7003 110.672 109.3334 109.8935 107.3423 122.0029 107.9358 130.0582 111.1017 111.1086 111.5295 107.5733 107.6715 107.6712 110.3771 111.4444 110.653 108.0754 108.1565 108.02 116.6888 120.4684 122.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 17 4 4 17 17 4 4 15 15 17 17 13 13 43 43 44 44 1 1 20 20 17 17 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 8 8 8 29 29 29 30 30 30 9 9 15 15 9 9 13 13 10 10 10 31 31 31 32 32 32 2 2 2 11 11 11 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 4 15 15 15 15 17 17 17 17 13 13 17 17 15 15 15 15 20 20 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 3 11 3 11 2 5 2 5 11 16 1 5 1 11 1 11 5 45 1 2 4 45 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 2 16 2 16 1 3 1 3 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -179.7586 -0.1583 -1.1164 -179.6745 179.3288 0.7707 -179.2854 0.1455 0.3321 179.763 -0.4335 -178.4664 -0.5097 -179.8022 9.1016 -172.5155 168.399 -13.2181 0.1259 -179.8801 -0.0624 179.307 -0.0427 179.9634 -65.2369 56.8666 172.8104 173.0731 -64.8234 51.1205 57.6713 179.7748 -64.2813 -176.7829 -54.9414 61.2813 -55.2083 66.6332 -177.1441 60.3462 -177.8124 -61.5896 -176.2919 60.9992 -53.9295 61.1516 -61.5573 -176.4861 -54.2207 -176.9296 68.1416 -179.9017 -57.8378 57.9257 58.4077 -179.5284 -63.7648 -57.3246 64.7392 -179.4972 -92.4823 85.5148 30.4445 -151.5584 145.3965 -36.6064 179.7846 57.6991 -58.1188 57.741 -64.3446 179.8375 -58.0369 179.8776 64.0597 179.5472 -2.5316 1.5303 179.4516 -179.6941 1.9116 -1.5997 -179.994 179.9062 57.7776 -57.9761 -57.9238 179.9477 64.1939 57.7501 -64.3784 179.8678 89.917 -30.1905 -147.2452 -88.1874 151.7051 34.6504 -59.9337 59.794 179.9323 62.0267 -178.2456 -58.1073 178.1241 -62.1482 57.9902 -178.8373 61.0637 -59.1508 -59.6916 -179.7907 59.9949 57.8828 -62.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0421000159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,-3.0498,1.8583;1.1373,-3.0708,-.4236;-.4906,-1.3306,2.9569;.6581,-3.8331,2.9442;1.5585,-4.8463,1.1375;-.1185,2.717,.6853;.4358,1.3033,.8327;-.3801,3.1348,-.7573;-.5631,.206,.4546;-.848,4.579,-.8866;.0122,-1.1781,.5776;-1.0732,5.0074,-2.3307;.6083,-1.8566,-.5027;-1.5223,6.4561,-2.4719;.0091,-1.8112,1.8192;.6476,-1.2357,-1.8708;1.1045,-3.6594,.7608;-1.7342,6.8709,-3.92;-.6065,-1.5669,-2.677;1.2615,-4.8855,2.4414;.5944,3.4182,1.1303;-1.0398,2.8135,1.2706;1.3341,1.1981,.2158;.7622,1.1506,1.8656;.5384,2.9984,-1.3395;-1.127,2.4771,-1.2135;-.9235,.3619,-.5619;-1.4575,.2991,1.0797;-1.7744,4.7142,-.3176;-.1092,5.2422,-.423;-1.8187,4.3507,-2.7929;-.1483,4.8599,-2.8996;-.7788,7.1131,-2.0095;-2.4491,6.6064,-1.9094;1.523,-1.6262,-2.3914;.775,-.154,-1.8076;-.8167,6.7628,-4.5025;-2.5005,6.2592,-4.4011;-2.0508,7.9123,-3.9987;-.547,-1.1291,-3.674;-1.5098,-1.1838,-2.1997;-.723,-2.6451,-2.7933;-.365,-1.8354,3.8202;-.8159,-.3811,3.0158;1.5015,-5.7322,3.0676; 0.000000 2.354464 0.000000 2.293844 4.136041 0.000000 1.342701 3.486136 2.753542 0.000000 2.179159 2.401474 4.457563 2.258716 0.000000 5.923549 6.025359 4.656372 6.971991 7.760173 0.000000 4.473909 4.604694 3.508304 5.557888 6.258699 1.525585 0.000000 6.780057 6.397100 5.809233 7.957978 8.428897 1.524448 2.558886 0.000000 3.718399 3.794718 2.937353 4.899306 5.522084 2.560464 1.531282 3.174898 0.000000 8.228517 7.916754 7.058607 9.365149 9.936042 2.543650 3.915894 1.523623 4.582934 0.000000 2.332584 2.418836 2.436654 3.614805 4.020032 3.898745 2.530191 4.531736 1.503896 6.002324 0.000000 9.226352 8.589557 8.274593 10.439145 10.772665 3.905597 5.099451 2.542209 5.574211 1.523036 6.920745 0.000000 2.645842 1.326855 3.667857 3.973682 3.540054 4.780823 3.434734 5.094584 2.557817 6.609390 1.408068 7.299495 0.000000 10.650819 10.101087 9.548324 11.830322 12.258289 5.091181 6.427012 3.908490 6.967741 2.547869 8.362783 1.523339 8.804443 0.000000 1.355264 2.808927 1.332306 2.403098 3.475324 4.669698 3.294729 5.590353 2.501679 6.992149 1.393694 8.055185 2.398403 9.439682 0.000000 4.147893 2.387830 4.961011 5.470904 4.787107 4.769029 3.714822 4.625666 2.991917 6.084044 2.530175 6.492192 1.502918 8.014620 3.788819 0.000000 1.369249 1.323051 3.576344 2.235295 1.325513 6.492962 5.007994 7.118180 4.220804 8.625324 2.717217 9.455804 2.256719 10.939561 2.394963 3.606714 0.000000 11.707365 10.922844 10.775174 12.938946 13.180100 6.408969 7.635168 5.078940 8.057952 3.903843 9.384325 2.536863 9.660972 1.521177 10.552575 8.694226 11.868252 0.000000 4.911571 3.221830 5.640116 6.191371 5.476556 5.467569 4.652102 5.083500 3.598877 6.405878 3.335637 6.599895 2.507456 8.077728 4.544760 1.527213 4.373180 8.603093 0.000000 2.050625 3.393647 3.996610 1.313214 1.337874 7.923724 6.447529 8.789229 5.761881 10.251906 4.333488 11.229095 4.274182 12.669758 3.377435 5.682672 2.086211 13.698725 6.379698 0.000000 6.508956 6.694580 5.202453 7.475014 8.320631 1.094549 2.141678 2.143110 3.480672 2.737835 4.665936 4.157499 5.521787 5.165776 5.306979 5.537900 7.105558 6.545941 6.386634 8.433025 0.000000 6.105342 6.498839 4.507632 7.061180 8.089605 1.095819 2.156359 2.156547 2.773463 2.794167 4.185629 4.217071 5.260189 5.244825 4.773719 5.395472 6.837768 6.624764 5.912578 8.120384 1.748199 0.000000 4.620067 4.321087 4.151826 5.763159 6.118466 2.153361 1.094708 2.763282 2.154206 4.172141 2.743161 5.175919 3.220895 6.559689 3.658200 3.278542 4.893364 7.661617 4.447437 6.478340 2.512391 3.058928 0.000000 4.205392 4.816835 2.986195 5.100165 6.093272 2.149900 1.093949 3.481508 2.153997 4.681965 2.764876 5.987651 3.830847 7.223658 3.056428 4.434863 4.947074 8.510407 5.467476 6.084054 2.389727 2.523178 1.746648 0.000000 6.841582 6.167135 6.185393 8.064376 8.289567 2.147178 2.757250 1.095978 3.497153 2.150627 4.625578 2.759628 4.927087 4.181454 5.778429 4.268739 7.004158 5.178812 4.893048 8.773509 2.505832 3.055734 2.508641 3.706331 0.000000 6.543748 6.044040 5.682961 7.764743 8.146911 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0.8370617 0.1100580 0.1001966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 597 597 597 597 597 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 590 RedAO= T EigKep= 1.28D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.25D-07 NBFU= 589 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 597 597 597 597 597 MxSgAt= 45 MxSgA2= 45. 1 2.75080808e+00 -2.31447415e+00 7.97815850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002980907 0.007676860 -0.001208175 0.005489175 -0.007566291 -0.007069937 -0.005114472 0.004841568 0.010336218 -0.004726344 0.000972154 0.017640376 0.007125970 -0.013224993 -0.005443086 0.000439145 0.001330529 0.001971242 0.003071275 0.000627116 0.001910581 -0.000256634 -0.001074896 -0.001475699 -0.004157712 0.000448989 -0.002692056 -0.000029007 0.000815814 0.001137768 -0.001457435 0.001661658 -0.000210230 0.000154949 -0.000815363 -0.001107165 -0.001798102 0.008399309 -0.003228443 -0.000467626 0.001639225 0.001026478 -0.000338938 0.003724846 -0.006034955 0.002999956 0.002623544 -0.002275693 0.000070272 0.003417671 -0.007401057 -0.000760982 0.001722535 -0.002836845 -0.003439662 -0.000384985 -0.002827691 0.005787186 -0.016006629 0.007295444 0.001132988 0.001150389 0.000432703 -0.001641892 -0.000195057 0.000658320 0.000851263 -0.000285584 -0.001067948 0.000196513 -0.000656664 0.001435824 0.001385787 0.000039740 -0.000678586 -0.000944923 -0.000650447 -0.000273212 0.000616336 0.000024926 0.000126471 -0.000726631 0.000107276 0.000869025 -0.001511917 0.000017423 0.000760992 0.001276846 0.000903845 0.000493841 -0.001341130 -0.000897010 -0.000596639 0.001504644 -0.000006325 -0.000786951 0.001504462 0.000851893 0.000779977 -0.001646473 -0.000097326 0.000990808 0.000965371 -0.000887281 -0.000150475 -0.000279855 0.000768153 0.000635807 0.002100015 -0.000365151 -0.001011645 -0.001619959 -0.001566799 -0.000769886 -0.000691310 0.002325320 -0.000068372 0.000258745 0.001045925 -0.002131544 -0.001325155 0.000716166 0.001317278 0.000137171 -0.002109772 0.000178857 0.000479080 -0.001883217 0.000945402 -0.000242264 0.001196064 0.000066608 -0.000047819 -0.000375147 0.000336271 0.017640376 0.003532794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.738877427536 -860.738879536227 -0.000002108691 -860.738879544777 -0.000000008550 -860.738879555292 -0.000000010515 -860.738879556618 -0.000000001326 -860.738879556850 -0.000000000231 -860.738879556834 0.000000000016 -860.738879556809 0.000000000025 -860.738879557 8 8.567953542106e+02 -5.029689281935e+03 1.796293397904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414821454 LenY= 1414448744 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124801.300S Mon Oct 7 17:49:23 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.140921 -0.227008 -0.561350 -0.317795 -0.305042 -0.680231 -0.270074 0.473349 -1.186036 -0.668916 1.055446 -0.209052 -0.055174 -0.250901 -0.062228 -0.277451 0.379609 -0.662276 -0.527041 0.020713 0.153733 0.153853 0.161206 0.153979 0.147626 0.142872 0.166659 0.166567 0.150486 0.150097 0.143482 0.144017 0.141099 0.140851 0.167224 0.173366 0.139849 0.139918 0.143576 0.154289 0.148133 0.161767 0.347000 0.333071 0.165816 -0.00000 -14.41823 -14.35029 -14.34554 -14.31269 -14.30711 -10.28658 -10.27313 -10.23191 -10.23026 -10.19017 -10.17359 -10.16925 -10.16341 -10.15816 -10.15815 -10.15616 -10.15511 -10.15440 -10.15380 -10.14979 -1.10231 -0.97463 -0.95678 -0.90378 -0.84063 -0.82290 -0.80247 -0.78075 -0.76177 -0.73926 -0.70368 -0.67290 -0.66739 -0.64533 -0.62477 -0.60272 -0.59707 -0.58305 -0.57021 -0.56461 -0.53807 -0.51587 -0.50407 -0.50004 -0.47633 -0.46558 -0.45286 -0.43792 -0.43480 -0.43241 -0.42612 -0.42064 -0.41002 -0.40023 -0.39492 -0.38913 -0.38220 -0.36995 -0.36517 -0.35576 -0.35402 -0.35172 -0.34526 -0.34412 -0.33654 -0.32838 -0.31979 -0.31824 -0.31505 -0.30683 -0.30044 -0.29649 -0.27959 -0.26280 -0.22798 -0.03972 -0.01889 0.00158 0.01292 0.01605 0.01899 0.02182 0.02869 0.03344 0.03661 0.03910 0.04188 0.04202 0.04673 0.05154 0.05452 0.05905 0.06098 0.06590 0.07206 0.07299 0.07775 0.08016 0.08313 0.08423 0.08883 0.09235 0.09487 0.10011 0.10443 0.10508 0.11053 0.11360 0.11847 0.11963 0.12208 0.12484 0.12706 0.13135 0.13437 0.14245 0.14561 0.15086 0.15460 0.15590 0.15948 0.16167 0.16248 0.16667 0.16977 0.17813 0.18020 0.18215 0.18550 0.18758 0.19067 0.19168 0.19294 0.19629 0.20014 0.20231 0.20296 0.20474 0.20851 0.21125 0.21426 0.21625 0.21699 0.22021 0.22472 0.22531 0.22909 0.23241 0.23483 0.23624 0.23735 0.24139 0.24194 0.24599 0.24913 0.24967 0.25187 0.25555 0.25889 0.26588 0.26720 0.26819 0.27153 0.27589 0.27992 0.28123 0.28799 0.28849 0.29066 0.29324 0.29441 0.29774 0.30128 0.30437 0.30946 0.31024 0.31440 0.31951 0.32037 0.32528 0.33199 0.33465 0.33711 0.34245 0.34445 0.35108 0.35346 0.35913 0.36502 0.36962 0.37315 0.38125 0.38363 0.39584 0.39823 0.40416 0.41415 0.41848 0.42746 0.43135 0.43432 0.43634 0.43988 0.44549 0.45603 0.47054 0.47152 0.48355 0.49325 0.49744 0.50231 0.50798 0.51400 0.52252 0.53515 0.55221 0.55520 0.56362 0.56890 0.57309 0.58243 0.58727 0.59198 0.59784 0.60465 0.60789 0.62176 0.63039 0.63407 0.63855 0.64094 0.65089 0.65166 0.65413 0.66193 0.66542 0.66955 0.67314 0.67594 0.68164 0.68802 0.68995 0.69375 0.70036 0.70184 0.70830 0.71117 0.71444 0.72302 0.72625 0.73045 0.73602 0.74259 0.74910 0.75370 0.76039 0.76327 0.76742 0.77271 0.77539 0.77759 0.78226 0.79145 0.79651 0.80323 0.80831 0.81338 0.81873 0.82758 0.84042 0.85338 0.85923 0.86441 0.87284 0.87558 0.88242 0.88710 0.89176 0.90472 0.91219 0.91844 0.92008 0.93517 0.95382 0.95933 0.96198 0.96470 0.97606 0.98169 0.98829 0.99433 1.01118 1.02063 1.02414 1.02900 1.04690 1.05336 1.05919 1.06945 1.07497 1.08956 1.09416 1.10823 1.11207 1.13475 1.14356 1.15540 1.16518 1.17703 1.19496 1.20012 1.22309 1.23518 1.23943 1.25902 1.26608 1.27639 1.28130 1.29602 1.30879 1.31891 1.33497 1.34221 1.34941 1.35493 1.37623 1.38136 1.40729 1.42423 1.45013 1.46239 1.46963 1.47658 1.48205 1.49000 1.50187 1.51476 1.52593 1.54063 1.54291 1.54618 1.55230 1.55452 1.56647 1.56829 1.57258 1.58341 1.58547 1.59696 1.60052 1.60888 1.61439 1.61612 1.62208 1.62929 1.63776 1.64346 1.64513 1.64682 1.66288 1.66464 1.67637 1.68035 1.68807 1.69041 1.70122 1.70947 1.71206 1.72015 1.73702 1.74253 1.74326 1.74676 1.75016 1.75366 1.75877 1.77506 1.77750 1.78925 1.79817 1.80315 1.80719 1.81434 1.83118 1.84484 1.85724 1.86164 1.86632 1.87660 1.89257 1.89512 1.90313 1.91190 1.92120 1.94221 1.95464 1.95610 1.96222 1.98257 2.00158 2.00913 2.02007 2.03588 2.06468 2.06993 2.08243 2.09256 2.11314 2.11902 2.13285 2.14377 2.15059 2.15532 2.17123 2.17805 2.18748 2.19863 2.21270 2.22702 2.22998 2.24130 2.25459 2.26828 2.27954 2.28543 2.29462 2.31330 2.31882 2.32395 2.33202 2.33756 2.35458 2.37303 2.37787 2.38964 2.39377 2.40818 2.41248 2.41806 2.41890 2.44070 2.45489 2.46091 2.47465 2.49385 2.50910 2.51181 2.52133 2.53089 2.53478 2.54412 2.54749 2.55612 2.56224 2.56966 2.57662 2.59304 2.59893 2.60396 2.60968 2.61566 2.62527 2.63627 2.63767 2.64929 2.66106 2.66413 2.67269 2.67529 2.68208 2.69049 2.70905 2.70963 2.71552 2.73295 2.73934 2.74711 2.74976 2.75447 2.75879 2.76740 2.77884 2.79557 2.79794 2.80931 2.81025 2.81708 2.82914 2.84321 2.85231 2.85840 2.86097 2.87267 2.89330 2.89872 2.90618 2.91160 2.91663 2.92961 2.93856 2.95445 2.96023 2.96452 2.97693 2.99664 3.00641 3.01228 3.03350 3.05213 3.06928 3.08661 3.09432 3.09650 3.13531 3.14797 3.19484 3.24388 3.30523 3.32438 3.36890 3.37895 3.40043 3.43634 3.45831 3.48924 3.54319 3.58272 3.65303 3.67013 3.72482 3.77415 3.78141 3.79441 3.79922 3.81166 3.81779 3.81915 3.82200 3.84257 3.84708 3.86210 3.86542 3.88721 3.89317 3.90151 3.93670 3.96893 3.98032 3.99439 4.05996 4.08556 4.13456 4.14572 4.21134 4.22140 4.24663 4.28360 4.35533 4.39225 4.41829 4.46293 4.49855 4.64741 4.71146 4.78792 4.96332 5.27041 5.34577 5.43563 23.70442 23.87700 23.88502 23.89972 23.90126 23.91323 23.91564 23.92371 23.93570 23.94232 23.95268 23.96684 23.97978 24.00686 24.08639 35.48476 35.54006 35.68517 35.70285 35.73817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.152879 -0.215001 -0.540401 -0.328473 -0.310516 -0.655057 -0.276590 0.432364 -1.246156 -0.626550 1.241751 -0.236301 -0.094076 -0.246216 -0.181562 -0.298669 0.390155 -0.664542 -0.525942 0.022863 0.154437 0.154736 0.161024 0.155661 0.147211 0.143325 0.171308 0.167408 0.149899 0.151445 0.143600 0.145338 0.141841 0.141396 0.168610 0.172331 0.140839 0.140810 0.144632 0.155507 0.149121 0.162616 0.339004 0.331673 0.172269 -0.00000 2.94972354e+00 -2.13661370e+00 5.88820623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4974 -5.4307 1.4966 9.3779 -163.1206 -122.3472 -126.5166 18.7379 -6.0053 0.3468 -25.7924 14.9809 10.8115 18.7379 -6.0053 0.3468 135.9475 -44.9767 -0.1365 19.3218 -94.9692 21.8060 12.3995 -3.7911 11.3710 -13.3039 -13524.9518 -1558.3824 -391.6364 416.8860 -166.1189 129.8318 -33.5415 -7.2041 1.6323 -2617.6089 -2229.6042 -340.0837 56.3777 -34.9738 7.7066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.7388796 3.932E-9 9.387E-6 4.7360791,-21.2507767,16.5146976,10.7695101,-1.6764496,0.3145372 C01 [X(C15H25N5)] -1.3574711 3.3215787 0.8585357 0.000024465 0.000012093 -0.000053749 0.000007611 -0.000002161 0.000003842 0.000003422 -0.000000040 -0.000014166 -0.000005113 -0.000022193 0.000034490 0.000005236 -0.000007233 0.000029125 -0.000000510 -0.000003314 -0.000003482 -0.000004866 0.000003550 -0.000002727 -0.000002572 0.000001144 0.000004020 0.000002036 0.000006144 -0.000001596 0.000000309 -0.000002550 -0.000004463 0.000004855 -0.000000673 -0.000004218 0.000000611 0.000001515 -0.000000330 -0.000008053 0.000006074 -0.000004375 0.000001466 -0.000003748 -0.000006108 -0.000005495 -0.000009234 0.000021300 0.000012087 0.000000247 0.000015458 -0.000034557 0.000028678 0.000026744 0.000002818 -0.000002802 -0.000002415 -0.000005707 -0.000005944 0.000000297 -0.000001003 0.000009722 -0.000024062 0.000000735 0.000000570 -0.000001139 0.000000349 0.000002590 0.000000225 0.000000178 0.000002667 0.000002282 -0.000003195 -0.000004400 0.000003105 0.000000553 -0.000000434 -0.000001363 0.000000884 -0.000000807 -0.000002054 -0.000001762 -0.000004114 -0.000001943 0.000000285 0.000005293 -0.000000177 -0.000000530 0.000000235 -0.000003029 -0.000001263 0.000000587 -0.000001552 0.000001423 -0.000002467 -0.000003795 0.000000761 -0.000001233 -0.000002165 -0.000000920 -0.000000128 -0.000002992 -0.000000064 -0.000001010 -0.000005388 0.000001251 -0.000000196 0.000001953 -0.000002021 -0.000000604 -0.000000145 0.000001354 -0.000002204 -0.000003739 0.000001807 -0.000001963 -0.000005148 0.000001072 -0.000002702 -0.000006112 0.000002194 -0.000001853 0.000002071 0.000001716 -0.000000387 0.000000117 0.000002269 -0.000000485 0.000002098 -0.000002470 0.000004883 0.000004067 -0.000000553 -0.000003913 0.000001652 -0.000001095 0.000002801 0.000009586 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4392,-3.0563,1.9187;1.158,-3.1775,-.3408;-.6151,-1.2506,2.9061;.4405,-3.8306,3.0451;1.4069,-4.9398,1.3035;.0259,2.7236,.6136;.5639,1.2911,.7208;-.3314,3.1631,-.811;-.4685,.2104,.3446;-.7905,4.6223,-.8916;.0505,-1.1951,.5416;-1.1522,5.0711,-2.3104;.68,-1.9327,-.4887;-1.6165,6.5288,-2.3911;-.0543,-1.7881,1.8058;.8167,-1.36,-1.8795;1.0277,-3.7297,.8625;-1.973,6.9668,-3.8134;-.4105,-1.6779,-2.7504;1.0306,-4.9348,2.5991;.7805,3.4105,1.0157;-.8576,2.8272,1.2576;1.4443,1.1787,.077;.9098,1.1121,1.7451;.5431,3.021,-1.46;-1.1221,2.5201,-1.2147;-.7828,.3411,-.69;-1.3768,.3553,.9408;-1.6595,4.7637,-.2354;.0009,5.2732,-.4969;-1.9422,4.4192,-2.7067;-.2828,4.9329,-2.9669;-.828,7.1806,-1.9944;-2.4866,6.6664,-1.737;1.7067,-1.8008,-2.3341;.9733,-.2802,-1.838;-1.1113,6.8715,-4.4831;-2.7811,6.352,-4.2247;-2.3021,8.0105,-3.8417;-.2788,-1.2711,-3.757;-1.3231,-1.2482,-2.3275;-.5535,-2.7587,-2.8357;-.525,-1.737,3.7871;-.8362,-.2675,2.9349;1.1911,-5.775,3.2591; Gaussian 16 GINC-HAMILTON21 APULGAR Optimization ametoctradin CONF58 octanol EM64L-G16RevC.01 129 C1[X(C15H25N5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4392,-3.0563,1.9187;1.158,-3.1775,-.3408;-.6151,-1.2506,2.9061;.4405,-3.8306,3.0451;1.4069,-4.9398,1.3035;.0259,2.7236,.6136;.5639,1.2911,.7208;-.3314,3.1631,-.811;-.4685,.2104,.3446;-.7905,4.6223,-.8916;.0505,-1.1951,.5416;-1.1522,5.0711,-2.3104;.68,-1.9327,-.4887;-1.6165,6.5288,-2.3911;-.0543,-1.7881,1.8058;.8167,-1.36,-1.8795;1.0277,-3.7297,.8625;-1.973,6.9668,-3.8134;-.4105,-1.6779,-2.7504;1.0306,-4.9348,2.5991;.7805,3.4105,1.0157;-.8576,2.8272,1.2576;1.4443,1.1787,.077;.9098,1.1121,1.7451;.5431,3.021,-1.46;-1.1221,2.5201,-1.2147;-.7828,.3411,-.69;-1.3768,.3553,.9408;-1.6595,4.7637,-.2354;.0009,5.2732,-.4969;-1.9422,4.4192,-2.7067;-.2828,4.9329,-2.9669;-.828,7.1806,-1.9944;-2.4866,6.6664,-1.737;1.7067,-1.8008,-2.3341;.9733,-.2802,-1.838;-1.1113,6.8715,-4.4831;-2.7811,6.352,-4.2247;-2.3021,8.0105,-3.8417;-.2788,-1.2711,-3.757;-1.3231,-1.2482,-2.3275;-.5535,-2.7587,-2.8357;-.525,-1.737,3.7871;-.8362,-.2675,2.9349;1.1911,-5.775,3.2591; Optimization ametoctradin CONF58 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 18 18 18 19 19 19 20 4 15 17 13 17 15 43 44 20 17 20 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 15 14 31 32 16 18 33 34 19 35 36 37 38 39 40 41 42 45 1.3669 1.3655 1.3839 1.3416 1.3303 1.3469 1.0104 1.008 1.3291 1.3426 1.3491 1.5339 1.533 1.0968 1.0983 1.5412 1.0965 1.0959 1.5318 1.0982 1.0963 1.5111 1.0892 1.0961 1.5314 1.0981 1.098 1.4148 1.4004 1.532 1.0982 1.0982 1.5103 1.5303 1.0972 1.0973 1.5381 1.0922 1.0919 1.0955 1.0955 1.0947 1.0937 1.0938 1.0935 1.0804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 15 13 15 15 43 1 17 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 10 14 14 31 2 2 11 12 12 12 18 18 33 1 1 3 13 13 13 19 19 35 1 1 2 14 14 14 37 37 38 16 16 16 40 40 41 4 4 5 1 1 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 17 17 17 43 44 44 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 31 32 31 32 32 11 16 16 18 33 34 33 34 34 3 11 11 19 35 36 35 36 36 2 5 5 37 38 39 38 39 39 40 41 42 41 42 42 5 45 45 126.4812 110.6629 122.8546 116.7387 118.885 120.2576 117.6499 101.2166 103.4956 114.4878 108.5404 109.2231 108.7511 109.2921 106.2203 113.7571 109.6456 109.185 108.8238 108.9707 106.1802 113.0716 109.0525 110.0055 109.321 108.8583 106.3067 112.9722 109.9394 109.243 109.5479 109.6735 105.1705 113.4952 109.1688 109.2527 109.2052 109.242 106.2201 122.8747 119.0699 118.0263 113.5283 109.2887 109.2654 109.1364 109.1582 106.2039 124.1952 114.9019 120.8734 113.074 109.1751 109.1613 109.4753 109.4746 106.2513 116.9765 116.1615 126.8439 111.7661 107.7003 110.672 109.3334 109.8935 107.3423 122.0029 107.9358 130.0582 111.1017 111.1086 111.5295 107.5733 107.6715 107.6712 110.3771 111.4444 110.653 108.0754 108.1565 108.02 116.6888 120.4684 122.8427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 17 4 4 17 17 4 4 15 15 17 17 13 13 43 43 44 44 1 1 20 20 17 17 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 8 8 8 29 29 29 30 30 30 9 9 15 15 9 9 13 13 10 10 10 31 31 31 32 32 32 2 2 2 11 11 11 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 4 15 15 15 15 17 17 17 17 13 13 17 17 15 15 15 15 20 20 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 3 11 3 11 2 5 2 5 11 16 1 5 1 11 1 11 5 45 1 2 4 45 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 2 16 2 16 1 3 1 3 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -179.7586 -0.1583 -1.1164 -179.6745 179.3288 0.7707 -179.2854 0.1455 0.3321 179.763 -0.4335 -178.4664 -0.5097 -179.8022 9.1016 -172.5155 168.399 -13.2181 0.1259 -179.8801 -0.0624 179.307 -0.0427 179.9634 -65.2369 56.8666 172.8104 173.0731 -64.8234 51.1205 57.6713 179.7748 -64.2813 -176.7829 -54.9414 61.2813 -55.2083 66.6332 -177.1441 60.3462 -177.8124 -61.5896 -176.2919 60.9992 -53.9295 61.1516 -61.5573 -176.4861 -54.2207 -176.9296 68.1416 -179.9017 -57.8378 57.9257 58.4077 -179.5284 -63.7648 -57.3246 64.7392 -179.4972 -92.4823 85.5148 30.4445 -151.5584 145.3965 -36.6064 179.7846 57.6991 -58.1188 57.741 -64.3446 179.8375 -58.0369 179.8776 64.0597 179.5472 -2.5316 1.5303 179.4516 -179.6941 1.9116 -1.5997 -179.994 179.9062 57.7776 -57.9761 -57.9238 179.9477 64.1939 57.7501 -64.3784 179.8678 89.917 -30.1905 -147.2452 -88.1874 151.7051 34.6504 -59.9337 59.794 179.9323 62.0267 -178.2456 -58.1073 178.1241 -62.1482 57.9902 -178.8373 61.0637 -59.1508 -59.6916 -179.7907 59.9949 57.8828 -62.2162 177.5694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00199 0.00209 0.00237 0.00248 0.00248 0.00283 0.00313 0.00342 0.00383 0.00487 0.00870 0.00991 0.01163 0.01566 0.01785 0.02110 0.02586 0.02866 0.02911 0.03310 0.03441 0.03540 0.03735 0.03790 0.03796 0.03829 0.03838 0.03876 0.03906 0.03960 0.03990 0.04116 0.04280 0.04365 0.04478 0.04504 0.04513 0.04541 0.04554 0.04584 0.04668 0.06565 0.06928 0.07119 0.07215 0.07314 0.07359 0.07474 0.07541 0.07946 0.09455 0.10267 0.10958 0.11182 0.11367 0.11658 0.11684 0.12024 0.12045 0.12826 0.13151 0.13400 0.13722 0.13791 0.13917 0.15722 0.15951 0.16297 0.17442 0.18320 0.18456 0.19043 0.19251 0.20193 0.20469 0.20754 0.21112 0.21832 0.22129 0.22899 0.23018 0.25251 0.26067 0.26822 0.27255 0.27567 0.28101 0.28359 0.29173 0.29861 0.30621 0.31376 0.31649 0.31703 0.31791 0.31888 0.31927 0.31989 0.32155 0.32341 0.32535 0.32689 0.32784 0.32813 0.32888 0.32950 0.33119 0.33175 0.33214 0.33420 0.33557 0.33772 0.33986 0.34000 0.34223 0.34387 0.35267 0.37074 0.38743 0.41841 0.43970 0.46246 0.46579 0.47146 0.47683 0.49387 0.50568 0.53588 0.56193 Angle between quadratic step and forces= 77.44 degrees. 1 2 0.00063204 0.00000035 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.58303 2.58044 2.61526 2.53530 2.51399 2.54521 1.90937 1.90486 2.51156 2.53715 2.54944 2.89869 2.89700 2.07271 2.07543 2.91246 2.07210 2.07086 2.89476 2.07525 2.07166 2.85553 2.05821 2.07137 2.89399 2.07513 2.07484 2.67366 2.64629 2.89501 2.07529 2.07524 2.85410 2.89188 2.07348 2.07354 2.90659 2.06404 2.06331 2.07022 2.07028 2.06865 2.06670 2.06690 2.06643 2.04163 2.20751 1.93143 2.14422 2.03747 2.07494 2.09889 2.05338 1.76656 1.80634 1.99819 1.89439 1.90630 1.89806 1.90751 1.85389 1.98544 1.91368 1.90564 1.89933 1.90190 1.85319 1.97347 1.90333 1.91996 1.90801 1.89994 1.85540 1.97174 1.91880 1.90665 1.91197 1.91416 1.83557 1.98087 1.90536 1.90682 1.90599 1.90663 1.85389 2.14457 2.07816 2.05995 1.98144 1.90745 1.90704 1.90479 1.90517 1.85361 2.16761 2.00542 2.10964 1.97351 1.90547 1.90522 1.91070 1.91069 1.85444 2.04162 2.02740 2.21384 1.95069 1.87972 1.93159 1.90823 1.91800 1.87348 2.12935 1.88384 2.26994 1.93909 1.93921 1.94656 1.87751 1.87922 1.87922 1.92644 1.94507 1.93126 1.88627 1.88769 1.88530 2.03660 2.10257 2.14401 -3.13738 -0.00276 -0.01948 -3.13591 3.12988 0.01345 -3.12912 0.00254 0.00580 3.13746 -0.00757 -3.11483 -0.00890 -3.13814 0.15885 -3.01096 2.93912 -0.23070 0.00220 -3.13950 -0.00109 3.12950 -0.00075 3.14095 -1.13860 0.99251 3.01611 3.02070 -1.13138 0.89222 1.00655 3.13766 -1.12192 -3.08544 -0.95891 1.06956 -0.96357 1.16297 -3.09175 1.05324 -3.10341 -1.07494 -3.07687 1.06464 -0.94125 1.06730 -1.07438 -3.08026 -0.94633 -3.08800 1.18930 -3.13988 -1.00946 1.01099 1.01941 -3.13336 -1.11291 -1.00050 1.12991 -3.13282 -1.61412 1.49251 0.53136 -2.64519 2.53765 -0.63890 3.13783 1.00704 -1.01436 1.00777 -1.12302 3.13876 -1.01293 3.13946 1.11805 3.13369 -0.04418 0.02671 3.13202 -3.13625 0.03336 -0.02792 -3.14149 3.13995 1.00841 -1.01187 -1.01096 3.14068 1.12040 1.00793 -1.12362 3.13929 1.56935 -0.52692 -2.56991 -1.53916 2.64775 0.60476 -1.04604 1.04360 3.14041 1.08257 -3.11097 -1.01416 3.10885 -1.08469 1.01212 -3.12130 1.06576 -1.03238 -1.04182 -3.13794 1.04711 1.01025 -1.08588 3.09917 0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-1.07428 -3.08018 -0.94620 -3.08787 1.18941 -3.14044 -1.01002 1.01045 1.01885 -3.13391 -1.11345 -1.00103 1.12940 -3.13333 -1.61413 1.49242 0.53139 -2.64524 2.53770 -0.63893 3.13748 1.00666 -1.01472 1.00742 -1.12340 3.13841 -1.01328 3.13909 1.11770 3.13352 -0.04436 0.02662 3.13193 -3.13611 0.03346 -0.02786 -3.14147 3.13965 1.00810 -1.01218 -1.01124 3.14040 1.12012 1.00764 -1.12391 3.13899 1.56934 -0.52692 -2.56998 -1.53917 2.64776 0.60470 -1.04609 1.04355 3.14036 1.08253 -3.11101 -1.01420 3.10880 -1.08474 1.01207 -3.12124 1.06584 -1.03231 -1.04175 -3.13785 1.04718 1.01032 -1.08579 3.09925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.002761 0.000632 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.947709e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 610 A 590 A 590 920 610 75 75 1515.9115391102 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418567413 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.374141 0.000000 2.312409 4.171234 0.000000 1.366883 3.522154 2.791101 0.000000 2.205053 2.423089 4.501872 2.279728 0.000000 5.939819 6.084034 4.632555 7.002972 7.817301 0.000000 4.511144 4.631274 3.553219 5.625756 6.314583 1.533920 0.000000 6.835683 6.530191 5.777371 8.023573 8.552786 1.533029 2.579247 0.000000 3.738031 3.820090 2.952459 4.944545 5.564241 2.575466 1.541208 3.173809 0.000000 8.268711 8.058404 6.996017 9.405595 10.053916 2.556807 3.940990 1.531840 4.593184 0.000000 2.347722 2.436253 2.457026 3.655942 4.055051 3.919361 2.544906 4.579199 1.511082 6.050060 0.000000 9.299058 8.789542 8.213628 10.509922 10.946561 3.930444 5.140217 2.561705 5.580602 1.531435 6.988905 0.000000 2.667538 1.341621 3.696867 4.018319 3.575327 4.829452 3.445176 5.205223 2.570234 6.730020 1.414841 7.465168 0.000000 10.708613 10.301167 9.464753 11.878584 12.422536 5.119094 6.470830 3.933940 6.980287 2.562302 8.428354 1.531975 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8.698309 11.429821 2.159963 8.900496 13.089637 5.085437 5.434018 6.743632 7.336974 4.412261 4.734471 6.962930 7.449981 3.102771 2.562761 3.061726 2.509047 0.000000 10.791446 10.589389 9.366908 11.900566 12.613783 5.232950 6.651339 4.216086 7.077145 2.787437 8.569191 2.157418 9.248243 1.097271 9.483999 8.680749 11.277709 2.159979 8.658168 12.874807 5.371429 5.134253 6.989779 7.383163 4.748135 4.396209 6.633868 6.944970 2.561083 3.109080 2.507307 3.061802 1.755505 0.000000 4.611834 2.483905 5.757863 5.887202 4.814106 5.655396 4.494269 5.578008 3.993957 7.040827 3.373339 7.442886 2.115934 8.968195 4.498898 1.092241 3.794738 9.622861 2.161273 5.883513 6.263925 6.394896 3.841852 5.075453 5.036626 5.284408 3.672675 4.988158 7.669957 7.505058 7.220906 7.049873 9.338400 9.467496 0.000000 4.701583 3.266539 5.096197 6.060868 5.636408 3.991313 3.030599 3.822784 2.661452 5.295438 2.711271 5.777309 2.153492 7.305838 4.075201 1.091857 4.381195 8.068592 2.168134 6.430926 4.669328 4.753054 2.453123 3.844714 3.350516 3.552574 2.188137 3.694432 5.911094 5.795195 5.598134 5.479817 7.676793 7.761214 1.759576 0.000000 11.914257 11.103711 10.991604 13.176431 13.391574 6.668957 7.812100 5.276849 8.251748 4.249816 9.574304 2.822055 9.832554 2.179260 10.754422 8.846163 12.063899 1.095515 8.751344 13.933267 6.767173 7.026874 7.728759 8.720515 5.167524 5.442251 7.559252 8.482431 4.773550 4.436354 3.140043 2.596882 2.523779 3.078126 9.368496 7.905038 0.000000 11.688803 11.018782 10.646069 12.919549 13.251636 6.667360 7.826895 5.274813 7.996654 4.250179 9.364491 2.821097 9.724908 2.179369 10.491154 8.827231 11.917557 1.095544 8.501330 13.729032 6.985652 6.795565 7.944908 8.758912 5.458012 5.147451 7.253849 8.038389 4.437912 4.774866 2.596879 3.136521 3.078214 2.524689 9.496491 7.986134 1.767796 0.000000 12.773837 12.222937 11.582137 13.970027 14.420116 7.295236 8.612835 6.046968 9.040415 4.740016 10.463738 3.508158 10.908834 2.183974 11.530815 10.068935 13.078587 1.094684 9.931432 14.838194 7.365906 7.413225 8.721492 9.440179 6.217946 6.199863 8.429759 9.073658 4.894908 4.897335 3.783515 3.783457 2.504826 2.504102 10.705341 9.136657 1.768211 1.768231 0.000000 5.992992 4.167661 6.671608 7.303251 6.473817 5.928933 5.227451 5.323948 4.365094 6.573062 4.311871 6.563443 3.469752 8.030772 5.591323 2.175608 5.393691 8.410516 1.093653 7.452373 6.768953 6.502156 4.865241 6.112795 4.937000 4.641927 3.501420 5.091219 7.122266 7.316678 6.020755 6.254090 8.651008 8.482837 2.499510 2.496409 8.217232 8.036938 9.499927 0.000000 4.940116 3.718201 5.281225 6.216431 5.853657 5.122943 4.393285 4.768983 3.161926 6.067013 3.181382 6.321606 2.803961 7.782771 4.357250 2.189100 4.675516 8.373571 1.093759 6.588066 6.107849 5.447824 4.396602 5.209901 4.739308 3.934264 2.345032 3.640861 6.374360 6.901586 5.713710 6.300533 8.449904 8.021399 3.079800 2.539666 8.403674 7.967964 9.432622 1.770499 0.000000 4.865952 3.054310 5.936790 6.059744 5.072825 6.502888 5.504322 6.262288 4.351586 7.636397 3.770329 7.870136 2.777047 9.358635 4.768062 2.178983 4.137588 9.877032 1.093507 6.064798 7.394001 6.931776 5.289399 6.173131 6.041447 5.551184 3.776901 4.963487 8.035544 8.383731 7.312094 7.697406 9.978580 9.683761 2.505492 3.077145 9.786006 9.481360 10.956459 1.771204 1.769759 0.000000 2.482221 4.684787 1.010397 2.422014 4.489803 5.501941 4.444848 6.722420 3.955516 7.899456 3.340404 9.160928 4.446626 10.377106 2.037079 5.835463 3.864609 11.645605 6.538789 3.749342 5.990136 5.228842 5.113158 3.787514 7.163125 6.595212 4.942593 3.633764 7.728263 8.232350 9.059621 9.495362 10.632072 10.245968 6.515647 6.000763 11.951851 11.606481 12.504786 7.562504 6.185794 6.701162 0.000000 3.230575 4.814035 1.008008 3.786497 5.433466 3.883117 3.048184 5.104512 2.659559 6.209271 2.715600 7.490936 4.097843 8.669799 2.048984 5.206149 4.444718 9.958308 5.873091 5.037973 4.452539 3.520131 3.931900 2.523318 5.659624 5.007165 3.676031 2.157898 6.003491 6.570966 7.417342 7.885540 8.931583 8.522320 6.048091 5.104433 10.298995 9.942893 10.798018 6.789681 5.375093 6.291662 1.726927 0.000000 3.123023 4.439263 4.884403 2.095187 2.137350 8.976764 7.534303 9.938497 6.860984 11.369230 5.446257 12.415632 5.391667 13.827161 4.422471 6.785074 3.154911 14.912593 7.447525 1.080382 9.464424 9.066502 7.651428 7.057138 10.002924 9.704313 7.543098 7.039073 11.463038 11.729729 12.220074 12.473722 14.125296 13.902317 6.880688 7.498045 15.005925 14.793577 15.895385 8.465898 7.617277 7.020519 4.419225 5.877674 0.000000 C15H25N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.757,-.6133,.1826;-3.1563,1.5921,-.4595;-2.2875,-2.2872,.8038;-4.8826,-1.3738,.3335;-5.4201,.736,-.3427;2.0481,-1.5532,-.6539;.6053,-1.0785,-.8685;3.053,-.4283,-.3802;-.0284,-.4341,.3799;4.4944,-.9299,-.2488;-1.4768,-.0542,.1766;5.5064,.1859,.0272;-1.8799,1.2292,-.262;6.9475,-.3156,.164;-2.4695,-1.0186,.3896;-.8641,2.3213,-.4999;-4.084,.6667,-.2297;7.9501,.8079,.4373;-.5826,3.127,.7797;-5.83,-.5016,.0046;2.3701,-2.1044,-1.5458;2.0727,-2.2717,.1764;.5733,-.3573,-1.6938;-.0107,-1.9289,-1.182;2.9972,.3079,-1.1931;2.7783,.1049,.5374;.5416,.4465,.6732;.0564,-1.1257,1.226;4.5457,-1.672,.559;4.7794,-1.4575,-1.1685;5.2208,.7156,.9459;5.458,.9272,-.7816;7.2332,-.8457,-.7532;6.9964,-1.0545,.9737;-1.2666,2.988,-1.2658;.0669,1.9038,-.8885;7.947,1.545,-.3732;7.7072,1.3361,1.3658;8.9701,.4219,.5315;.1391,3.9234,.5772;-.1738,2.4915,1.5705;-1.5007,3.5867,1.1558;-3.0775,-2.9171,.8089;-1.3651,-2.6937,.805;-6.8708,-.7909,.0213; 0.8370617 0.1100580 0.1001966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 590 RedAO= T EigKep= 1.28D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.25D-07 NBFU= 589 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 597 597 597 597 597 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.738879556772 -860.738879557 1 8.567953550978e+02 -5.029689279121e+03 1.796293394203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414821454 LenY= 1414448744 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14027 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.38D+02 7.97D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 6.41D+01 1.65D+00. 135 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 5.12D-01 7.57D-02. 135 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 1.74D-03 3.00D-03. 135 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 3.35D-06 1.45D-04. 98 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 4.21D-09 3.62D-06. 28 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 5.88D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 8.13D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 804 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.682 10.919 309.903 5.934 -21.036 218.053 360.868 7.748 348.884 5.938 -32.481 246.284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71520.600S Mon Oct 7 20:35:43 2024 -14.41823 -14.35029 -14.34554 -14.31269 -14.30711 -10.28658 -10.27313 -10.23191 -10.23026 -10.19017 -10.17359 -10.16925 -10.16341 -10.15816 -10.15815 -10.15616 -10.15511 -10.15440 -10.15380 -10.14979 -1.10231 -0.97463 -0.95678 -0.90378 -0.84063 -0.82290 -0.80247 -0.78075 -0.76177 -0.73926 -0.70368 -0.67290 -0.66739 -0.64533 -0.62477 -0.60272 -0.59707 -0.58305 -0.57021 -0.56461 -0.53807 -0.51587 -0.50407 -0.50004 -0.47633 -0.46558 -0.45286 -0.43792 -0.43480 -0.43241 -0.42612 -0.42064 -0.41002 -0.40023 -0.39492 -0.38913 -0.38220 -0.36995 -0.36517 -0.35576 -0.35402 -0.35172 -0.34526 -0.34412 -0.33654 -0.32838 -0.31979 -0.31824 -0.31505 -0.30683 -0.30044 -0.29649 -0.27959 -0.26280 -0.22798 -0.03972 -0.01889 0.00158 0.01292 0.01605 0.01899 0.02182 0.02869 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2.60396 2.60968 2.61566 2.62527 2.63627 2.63767 2.64929 2.66106 2.66413 2.67269 2.67529 2.68208 2.69049 2.70905 2.70963 2.71552 2.73295 2.73934 2.74711 2.74976 2.75447 2.75879 2.76740 2.77884 2.79557 2.79794 2.80931 2.81025 2.81708 2.82914 2.84321 2.85231 2.85840 2.86097 2.87267 2.89330 2.89872 2.90618 2.91160 2.91663 2.92961 2.93856 2.95445 2.96023 2.96452 2.97693 2.99664 3.00641 3.01228 3.03350 3.05213 3.06928 3.08661 3.09432 3.09650 3.13531 3.14797 3.19484 3.24388 3.30523 3.32438 3.36890 3.37895 3.40043 3.43634 3.45831 3.48924 3.54319 3.58272 3.65303 3.67013 3.72482 3.77415 3.78141 3.79441 3.79922 3.81166 3.81779 3.81915 3.82200 3.84257 3.84708 3.86210 3.86542 3.88721 3.89317 3.90151 3.93670 3.96893 3.98032 3.99439 4.05996 4.08556 4.13456 4.14572 4.21134 4.22140 4.24663 4.28360 4.35533 4.39225 4.41829 4.46293 4.49855 4.64741 4.71146 4.78792 4.96332 5.27041 5.34577 5.43563 23.70442 23.87700 23.88502 23.89972 23.90126 23.91323 23.91564 23.92371 23.93570 23.94232 23.95268 23.96684 23.97978 24.00686 24.08639 35.48476 35.54006 35.68517 35.70285 35.73817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.152879 -0.215001 -0.540401 -0.328473 -0.310516 -0.655057 -0.276590 0.432364 -1.246156 -0.626550 1.241750 -0.236301 -0.094076 -0.246216 -0.181563 -0.298669 0.390155 -0.664542 -0.525942 0.022863 0.154437 0.154736 0.161024 0.155661 0.147211 0.143325 0.171309 0.167408 0.149899 0.151445 0.143600 0.145338 0.141841 0.141396 0.168610 0.172331 0.140839 0.140810 0.144632 0.155507 0.149121 0.162616 0.339004 0.331673 0.172269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N N C C C C C C C C C C C C C C C 0.152879 -0.215001 0.130276 -0.328473 -0.310516 -0.345883 0.040095 0.722900 -0.907439 -0.325207 1.241750 0.052637 -0.094076 0.037021 -0.181563 0.042272 0.390155 -0.238261 -0.058699 0.195132 0.00000 2.94972338e+00 -2.13661189e+00 5.88820027e-01 3.58681636e+02 1.09186024e+01 3.09903446e+02 5.93386125e+00 -2.10364219e+01 2.18053035e+02 -16.1093 -0.0005 0.0005 0.0008 4.7556 6.5898 20.8043 26.9537 45.5115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0210 26.7471 45.2790 53.2760 71.1746 88.2252 94.2829 97.8533 128.3491 135.0160 149.8867 161.7929 186.3953 218.2571 238.4464 252.6246 254.7275 260.0953 266.4593 313.4913 333.4235 350.9488 376.5659 393.2355 401.3132 439.0722 470.7703 493.4206 506.0100 569.5422 619.1236 643.1499 659.4851 686.2031 740.3153 742.5875 750.7251 778.9361 781.6132 794.9781 805.0102 818.3140 863.6224 885.7159 897.1536 930.1340 930.3657 950.4163 961.2961 970.3978 1005.3155 1029.1069 1038.7917 1049.8767 1063.6320 1070.3024 1079.1837 1088.8425 1102.9742 1124.6231 1138.0030 1153.0823 1170.2613 1205.6402 1228.0526 1238.1107 1255.0097 1265.5905 1275.0519 1282.9893 1294.9642 1305.2397 1310.6289 1319.9111 1328.5603 1332.2605 1334.9459 1340.0300 1348.0366 1369.8299 1372.8311 1391.7517 1398.3098 1401.1011 1405.7540 1408.3079 1429.6306 1471.3072 1472.0553 1477.2787 1479.2068 1483.7449 1486.1408 1486.2090 1489.5141 1491.1294 1495.4712 1501.6638 1503.9490 1518.5848 1532.1862 1564.5458 1621.2745 1645.3477 2988.6059 2990.8180 2992.6642 2999.0970 3001.8030 3006.1735 3007.9063 3009.6896 3017.5235 3023.5129 3025.8579 3027.9145 3036.6572 3043.9136 3050.0473 3055.3785 3069.6625 3072.9644 3082.5782 3091.8749 3103.9224 3114.1725 3240.5150 3575.3691 3693.8025 4.3704 4.1896 1.6505 3.7540 3.8152 2.7839 3.1440 2.9760 1.8800 3.0501 3.0019 3.3143 5.8330 1.1314 1.8397 1.6717 1.3175 1.8980 2.5284 3.4673 2.8340 3.2951 3.0375 4.2101 2.5729 2.5827 1.3581 4.1599 4.2425 4.3746 4.9995 3.4911 3.8214 6.4620 6.2137 1.1048 1.1548 1.3555 3.7128 4.8370 1.3714 1.3458 2.2449 1.7484 1.9633 1.6035 1.8855 3.0632 1.7905 2.5903 3.7786 1.3877 2.4416 3.0355 2.1545 2.1366 2.4367 1.7733 1.5470 2.4896 2.1789 2.0048 2.5804 1.6613 1.6310 2.3390 2.0811 1.5669 1.5360 1.3531 3.3345 2.3250 1.4104 1.5636 1.2483 1.1123 1.1304 1.4246 1.1513 1.7707 2.6888 1.4244 1.5004 1.3981 1.5344 1.2971 2.9607 1.0686 1.0761 1.0755 1.0808 1.0647 1.0512 1.0659 1.3895 1.8220 1.0916 1.0978 1.2341 1.5130 2.5649 3.2855 1.8065 4.3471 1.0580 1.0587 1.0622 1.0625 1.0604 1.0959 1.0682 1.0364 1.0951 1.0345 1.0966 1.0769 1.1034 1.0990 1.1032 1.0614 1.1029 1.1014 1.1024 1.1017 1.1040 1.0902 1.0962 1.0474 1.1043 0.0010 0.0018 0.0020 0.0063 0.0114 0.0128 0.0165 0.0168 0.0182 0.0328 0.0397 0.0511 0.1194 0.0318 0.0616 0.0629 0.0504 0.0757 0.1058 0.2008 0.1856 0.2391 0.2538 0.3836 0.2441 0.2934 0.1773 0.5967 0.6400 0.8361 1.1291 0.8508 0.9792 1.7928 2.0065 0.3590 0.3834 0.4846 1.3364 1.8011 0.5236 0.5310 0.9865 0.8081 0.9310 0.8174 0.9616 1.6303 0.9748 1.4372 2.2500 0.8659 1.5523 1.9713 1.4361 1.4421 1.6721 1.2387 1.1089 1.8552 1.6625 1.5705 2.0821 1.4228 1.4492 2.1125 1.9312 1.4787 1.4713 1.3123 3.2945 2.3337 1.4274 1.6049 1.2982 1.1632 1.1869 1.5072 1.2327 1.9576 2.9857 1.6256 1.7285 1.6171 1.7866 1.5157 3.5653 1.3629 1.3739 1.3829 1.3933 1.3810 1.3679 1.3872 1.8164 2.3869 1.4384 1.4585 1.6446 2.0558 3.5477 4.7383 2.7977 6.9337 5.5676 5.5794 5.6050 5.6307 5.6299 5.8353 5.6944 5.5310 5.8752 5.5718 5.9157 5.8174 5.9949 5.9992 6.0464 5.8380 6.1230 6.1281 6.1717 6.2050 6.2670 6.2294 6.7822 7.8888 8.8774 1.6103 1.1677 0.9209 3.9238 0.4704 0.4279 1.8270 2.0911 0.0487 0.2545 0.1180 0.0033 0.2587 2.1618 134.8064 230.3149 0.0255 10.2165 12.0038 8.0203 1.2738 1.2180 5.0879 1.5986 10.2585 0.4645 3.9168 3.3386 4.6069 3.7368 3.8262 8.9359 18.3863 1.5192 9.0390 10.6112 1.8922 9.4330 7.7183 8.0843 8.3912 5.0337 2.5436 0.9974 3.6463 11.4948 3.4164 11.4001 8.6060 1.5801 0.2122 0.3431 9.1847 0.7363 27.8386 10.3021 1.2521 28.9410 11.1322 18.8387 1.0583 27.4016 66.2351 35.8341 20.0418 51.8332 7.2617 4.9675 21.5765 17.9642 120.3213 32.3216 20.8429 15.3720 2.8662 2.1767 0.7535 3.3723 0.4875 40.8890 57.6858 2.4949 0.5774 1.3245 4.2705 2.1709 31.8525 0.3286 2.4672 2.1061 7.3227 25.9555 7.4583 5.7464 46.2293 185.2126 0.5514 17.6860 41.6693 139.9427 113.6791 230.3384 467.3599 733.8598 5.5088 12.8298 1.6614 39.7725 262.7080 7.5323 16.7580 44.6864 11.4455 38.2992 12.7619 50.8610 30.3073 60.3327 277.8606 24.0891 128.2041 74.6794 5.8391 60.3870 59.8539 33.2533 3.1897 246.8542 163.2931 -0.03 0.03 -0.03 0.08 0.00 -0.00 -0.11 -0.04 0.01 -0.06 0.07 -0.06 0.05 0.10 -0.07 0.00 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H25N5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ametoctradin CONF58 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 610 A 590 A 590 920 610 75 75 1515.9115391102 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418567413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.374141 0.000000 2.312409 4.171234 0.000000 1.366883 3.522154 2.791101 0.000000 2.205053 2.423089 4.501872 2.279728 0.000000 5.939819 6.084034 4.632555 7.002972 7.817301 0.000000 4.511144 4.631274 3.553219 5.625756 6.314583 1.533920 0.000000 6.835683 6.530191 5.777371 8.023573 8.552786 1.533029 2.579247 0.000000 3.738031 3.820090 2.952459 4.944545 5.564241 2.575466 1.541208 3.173809 0.000000 8.268711 8.058404 6.996017 9.405595 10.053916 2.556807 3.940990 1.531840 4.593184 0.000000 2.347722 2.436253 2.457026 3.655942 4.055051 3.919361 2.544906 4.579199 1.511082 6.050060 0.000000 9.299058 8.789542 8.213628 10.509922 10.946561 3.930444 5.140217 2.561705 5.580602 1.531435 6.988905 0.000000 2.667538 1.341621 3.696867 4.018319 3.575327 4.829452 3.445176 5.205223 2.570234 6.730020 1.414841 7.465168 0.000000 10.708613 10.301167 9.464753 11.878584 12.422536 5.119094 6.470830 3.933940 6.980287 2.562302 8.428354 1.531975 8.971613 0.000000 1.365510 2.829844 1.346865 2.439768 3.510038 4.667250 3.322758 5.607075 2.510107 6.993699 1.400355 8.074485 2.413438 9.445922 0.000000 4.176847 2.405706 4.996379 5.522411 4.826472 4.849359 3.722095 4.787348 3.010730 6.272759 2.544778 6.739537 1.510325 8.271355 3.810960 0.000000 1.383939 1.330344 3.608481 2.262451 1.342600 6.535319 5.044164 7.222121 4.246305 8.725787 2.735405 9.605907 2.275042 11.082171 2.414612 3.630229 0.000000 11.795705 11.170043 10.701440 13.017240 13.393059 6.449705 7.694735 5.116387 8.074781 3.928347 9.469767 2.554693 9.863755 1.530317 10.578554 8.992144 12.053386 0.000000 4.941904 3.242744 5.676293 6.240721 5.511602 5.556944 4.670537 5.215667 3.626014 6.579695 3.359008 6.803838 2.523823 8.302579 4.571469 1.538100 4.396799 8.848848 0.000000 2.083633 3.427435 4.046762 1.329062 1.349104 7.975137 6.519787 8.891606 5.814044 10.336372 4.379489 11.357209 4.320876 12.779814 3.421710 5.734358 2.113780 13.848860 6.426662 0.000000 6.538515 6.736853 5.219898 7.527819 8.378710 1.096830 2.150789 2.152732 3.500211 2.752136 4.687113 4.189983 5.551877 5.203411 5.324188 5.580450 7.146150 6.599186 6.441596 8.497910 0.000000 6.060937 6.532593 4.405087 7.014774 8.090525 1.098270 2.160658 2.160763 2.798750 2.801078 4.185228 4.225228 5.298178 5.252683 4.716697 5.493438 6.834033 6.640446 6.046514 8.100272 1.755621 0.000000 4.726301 4.385629 4.259878 5.908533 6.240360 2.164761 1.096507 2.807014 2.160602 4.217904 2.791661 5.252804 3.253498 6.639492 3.746565 3.266024 4.988326 7.766269 4.426622 6.626292 2.510504 3.067599 0.000000 4.198495 4.776372 3.042255 5.132280 6.088287 2.158376 1.095853 3.504433 2.162015 4.707981 2.740402 6.031006 3.783319 7.268507 3.056833 4.388386 4.923000 8.572379 5.453191 6.108102 2.414874 2.510581 1.752969 0.000000 6.954104 6.328682 6.216899 8.200624 8.470938 2.157614 2.783671 1.098177 3.489875 2.160023 4.692932 2.792882 5.049862 4.223194 5.843746 4.409527 7.155448 5.238219 4.965273 8.944738 2.517337 3.063433 2.562864 3.748468 0.000000 6.584203 6.198798 5.608526 7.805046 8.269629 2.168388 2.845914 1.096275 2.862395 2.152663 4.273358 2.776544 4.858167 4.206927 5.368809 4.388166 6.927928 5.220239 4.526314 8.646075 3.063920 2.505333 3.170817 3.856377 1.756096 0.000000 4.454319 4.033544 3.936151 5.731557 6.054498 2.833628 2.169446 2.860475 1.089159 4.285981 2.137988 5.013467 2.711191 6.471178 3.360566 2.620553 4.718039 7.421065 2.908658 6.476278 3.843794 3.159051 2.499996 3.064182 3.087476 2.266774 0.000000 3.986591 4.533028 2.649730 5.025156 5.993175 2.771937 2.165719 3.470728 1.096122 4.680755 2.144782 5.732359 3.392437 7.019379 2.662954 3.963331 4.740769 8.165216 4.323506 6.044053 3.740888 2.545689 3.063157 2.539315 4.068864 3.065537 1.735683 0.000000 8.378371 8.426879 6.865202 9.435766 10.292157 2.779126 4.232826 2.158021 4.742106 1.098113 6.247746 2.158132 7.097814 2.786498 7.047645 6.806938 8.975761 4.213563 7.027014 10.456202 3.057810 2.573334 4.752176 4.884472 3.063981 2.506317 4.531483 4.571379 0.000000 8.683775 8.530989 7.383724 9.778454 10.465327 2.781055 4.202020 2.158982 5.153686 1.097956 6.551247 2.158488 7.237810 2.789294 7.427476 6.824668 9.162659 4.214661 7.318776 10.716760 2.522979 3.130187 4.379188 4.813286 2.508731 3.058726 4.997662 5.305741 1.756394 0.000000 9.107623 8.539265 8.087719 10.335393 10.718647 4.215790 5.273866 2.786805 5.403395 2.159267 6.785439 1.098197 7.220963 2.157784 7.903039 6.457184 9.378945 2.777765 6.286680 11.157386 4.720912 4.407585 5.451420 6.236177 3.112220 2.550574 4.694915 5.489991 2.511171 3.063943 0.000000 9.392410 8.645864 8.534482 10.652038 10.888575 4.218520 5.251558 2.789672 5.770839 2.158947 7.069082 1.098170 7.362386 2.158045 8.246369 6.480105 9.561490 2.776745 6.615535 11.405121 4.394227 4.755070 5.132409 6.182554 2.570654 3.097793 5.149625 6.117327 3.063513 2.509359 1.756445 0.000000 11.032362 10.675667 9.754242 12.175914 12.758343 5.234107 6.632981 4.217494 7.361019 2.786108 8.795156 2.157572 9.359160 1.097239 9.771304 8.698309 11.429821 2.159963 8.900496 13.089637 5.085437 5.434018 6.743632 7.336974 4.412261 4.734471 6.962930 7.449981 3.102771 2.562761 3.061726 2.509047 0.000000 10.791446 10.589389 9.366908 11.900566 12.613783 5.232950 6.651339 4.216086 7.077145 2.787437 8.569191 2.157418 9.248243 1.097271 9.483999 8.680749 11.277709 2.159979 8.658168 12.874807 5.371429 5.134253 6.989779 7.383163 4.748135 4.396209 6.633868 6.944970 2.561083 3.109080 2.507307 3.061802 1.755505 0.000000 4.611834 2.483905 5.757863 5.887202 4.814106 5.655396 4.494269 5.578008 3.993957 7.040827 3.373339 7.442886 2.115934 8.968195 4.498898 1.092241 3.794738 9.622861 2.161273 5.883513 6.263925 6.394896 3.841852 5.075453 5.036626 5.284408 3.672675 4.988158 7.669957 7.505058 7.220906 7.049873 9.338400 9.467496 0.000000 4.701583 3.266539 5.096197 6.060868 5.636408 3.991313 3.030599 3.822784 2.661452 5.295438 2.711271 5.777309 2.153492 7.305838 4.075201 1.091857 4.381195 8.068592 2.168134 6.430926 4.669328 4.753054 2.453123 3.844714 3.350516 3.552574 2.188137 3.694432 5.911094 5.795195 5.598134 5.479817 7.676793 7.761214 1.759576 0.000000 11.914257 11.103711 10.991604 13.176431 13.391574 6.668957 7.812100 5.276849 8.251748 4.249816 9.574304 2.822055 9.832554 2.179260 10.754422 8.846163 12.063899 1.095515 8.751344 13.933267 6.767173 7.026874 7.728759 8.720515 5.167524 5.442251 7.559252 8.482431 4.773550 4.436354 3.140043 2.596882 2.523779 3.078126 9.368496 7.905038 0.000000 11.688803 11.018782 10.646069 12.919549 13.251636 6.667360 7.826895 5.274813 7.996654 4.250179 9.364491 2.821097 9.724908 2.179369 10.491154 8.827231 11.917557 1.095544 8.501330 13.729032 6.985652 6.795565 7.944908 8.758912 5.458012 5.147451 7.253849 8.038389 4.437912 4.774866 2.596879 3.136521 3.078214 2.524689 9.496491 7.986134 1.767796 0.000000 12.773837 12.222937 11.582137 13.970027 14.420116 7.295236 8.612835 6.046968 9.040415 4.740016 10.463738 3.508158 10.908834 2.183974 11.530815 10.068935 13.078587 1.094684 9.931432 14.838194 7.365906 7.413225 8.721492 9.440179 6.217946 6.199863 8.429759 9.073658 4.894908 4.897335 3.783515 3.783457 2.504826 2.504102 10.705341 9.136657 1.768211 1.768231 0.000000 5.992992 4.167661 6.671608 7.303251 6.473817 5.928933 5.227451 5.323948 4.365094 6.573062 4.311871 6.563443 3.469752 8.030772 5.591323 2.175608 5.393691 8.410516 1.093653 7.452373 6.768953 6.502156 4.865241 6.112795 4.937000 4.641927 3.501420 5.091219 7.122266 7.316678 6.020755 6.254090 8.651008 8.482837 2.499510 2.496409 8.217232 8.036938 9.499927 0.000000 4.940116 3.718201 5.281225 6.216431 5.853657 5.122943 4.393285 4.768983 3.161926 6.067013 3.181382 6.321606 2.803961 7.782771 4.357250 2.189100 4.675516 8.373571 1.093759 6.588066 6.107849 5.447824 4.396602 5.209901 4.739308 3.934264 2.345032 3.640861 6.374360 6.901586 5.713710 6.300533 8.449904 8.021399 3.079800 2.539666 8.403674 7.967964 9.432622 1.770499 0.000000 4.865952 3.054310 5.936790 6.059744 5.072825 6.502888 5.504322 6.262288 4.351586 7.636397 3.770329 7.870136 2.777047 9.358635 4.768062 2.178983 4.137588 9.877032 1.093507 6.064798 7.394001 6.931776 5.289399 6.173131 6.041447 5.551184 3.776901 4.963487 8.035544 8.383731 7.312094 7.697406 9.978580 9.683761 2.505492 3.077145 9.786006 9.481360 10.956459 1.771204 1.769759 0.000000 2.482221 4.684787 1.010397 2.422014 4.489803 5.501941 4.444848 6.722420 3.955516 7.899456 3.340404 9.160928 4.446626 10.377106 2.037079 5.835463 3.864609 11.645605 6.538789 3.749342 5.990136 5.228842 5.113158 3.787514 7.163125 6.595212 4.942593 3.633764 7.728263 8.232350 9.059621 9.495362 10.632072 10.245968 6.515647 6.000763 11.951851 11.606481 12.504786 7.562504 6.185794 6.701162 0.000000 3.230575 4.814035 1.008008 3.786497 5.433466 3.883117 3.048184 5.104512 2.659559 6.209271 2.715600 7.490936 4.097843 8.669799 2.048984 5.206149 4.444718 9.958308 5.873091 5.037973 4.452539 3.520131 3.931900 2.523318 5.659624 5.007165 3.676031 2.157898 6.003491 6.570966 7.417342 7.885540 8.931583 8.522320 6.048091 5.104433 10.298995 9.942893 10.798018 6.789681 5.375093 6.291662 1.726927 0.000000 3.123023 4.439263 4.884403 2.095187 2.137350 8.976764 7.534303 9.938497 6.860984 11.369230 5.446257 12.415632 5.391667 13.827161 4.422471 6.785074 3.154911 14.912593 7.447525 1.080382 9.464424 9.066502 7.651428 7.057138 10.002924 9.704313 7.543098 7.039073 11.463038 11.729729 12.220074 12.473722 14.125296 13.902317 6.880688 7.498045 15.005925 14.793577 15.895385 8.465898 7.617277 7.020519 4.419225 5.877674 0.000000 C15H25N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.757,-.6133,.1826;-3.1563,1.5921,-.4595;-2.2875,-2.2872,.8038;-4.8826,-1.3738,.3335;-5.4201,.736,-.3427;2.0481,-1.5532,-.6539;.6053,-1.0785,-.8685;3.053,-.4283,-.3802;-.0284,-.4341,.3799;4.4944,-.9299,-.2488;-1.4768,-.0542,.1766;5.5064,.1859,.0272;-1.8799,1.2292,-.262;6.9475,-.3156,.164;-2.4695,-1.0186,.3896;-.8641,2.3213,-.4999;-4.084,.6667,-.2297;7.9501,.8079,.4373;-.5826,3.127,.7797;-5.83,-.5016,.0046;2.3701,-2.1044,-1.5458;2.0727,-2.2717,.1764;.5733,-.3573,-1.6938;-.0107,-1.9289,-1.182;2.9972,.3079,-1.1931;2.7783,.1049,.5374;.5416,.4465,.6732;.0564,-1.1257,1.226;4.5457,-1.672,.559;4.7794,-1.4575,-1.1685;5.2208,.7156,.9459;5.458,.9272,-.7816;7.2332,-.8457,-.7532;6.9964,-1.0545,.9737;-1.2666,2.988,-1.2658;.0669,1.9038,-.8885;7.947,1.545,-.3732;7.7072,1.3361,1.3658;8.9701,.4219,.5315;.1391,3.9234,.5772;-.1738,2.4915,1.5705;-1.5007,3.5867,1.1558;-3.0775,-2.9171,.8089;-1.3651,-2.6937,.805;-6.8708,-.7909,.0213; 0.8370617 0.1100580 0.1001966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 590 RedAO= T EigKep= 1.28D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.25D-07 NBFU= 589 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 597 597 597 597 597 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.738879556826 -860.738879556804 0.000000000022 -860.738879557 2 8.567953545797e+02 -5.029689278700e+03 1.796293394300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414821454 LenY= 1414448744 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1013.200S Mon Oct 7 20:37:59 2024 -14.41823 -14.35029 -14.34554 -14.31269 -14.30711 -10.28658 -10.27313 -10.23191 -10.23026 -10.19017 -10.17359 -10.16925 -10.16341 -10.15816 -10.15815 -10.15616 -10.15511 -10.15440 -10.15380 -10.14979 -1.10231 -0.97463 -0.95678 -0.90378 -0.84063 -0.82290 -0.80247 -0.78075 -0.76177 -0.73926 -0.70368 -0.67290 -0.66739 -0.64533 -0.62477 -0.60272 -0.59707 -0.58305 -0.57021 -0.56461 -0.53807 -0.51587 -0.50407 -0.50004 -0.47633 -0.46558 -0.45286 -0.43792 -0.43480 -0.43241 -0.42612 -0.42064 -0.41002 -0.40023 -0.39492 -0.38913 -0.38220 -0.36995 -0.36517 -0.35576 -0.35402 -0.35172 -0.34526 -0.34412 -0.33654 -0.32838 -0.31979 -0.31824 -0.31505 -0.30683 -0.30044 -0.29649 -0.27959 -0.26280 -0.22798 -0.03972 -0.01889 0.00158 0.01292 0.01605 0.01899 0.02182 0.02869 0.03344 0.03661 0.03910 0.04188 0.04202 0.04673 0.05154 0.05452 0.05905 0.06098 0.06590 0.07206 0.07299 0.07775 0.08016 0.08313 0.08423 0.08883 0.09235 0.09487 0.10011 0.10443 0.10508 0.11053 0.11360 0.11847 0.11963 0.12208 0.12484 0.12706 0.13135 0.13437 0.14245 0.14561 0.15086 0.15460 0.15590 0.15948 0.16167 0.16248 0.16667 0.16977 0.17813 0.18020 0.18215 0.18550 0.18758 0.19067 0.19168 0.19294 0.19629 0.20014 0.20231 0.20296 0.20474 0.20851 0.21125 0.21426 0.21625 0.21699 0.22021 0.22472 0.22531 0.22909 0.23241 0.23483 0.23624 0.23735 0.24139 0.24194 0.24599 0.24913 0.24967 0.25187 0.25555 0.25889 0.26588 0.26720 0.26819 0.27153 0.27589 0.27992 0.28123 0.28799 0.28849 0.29066 0.29324 0.29441 0.29774 0.30128 0.30437 0.30946 0.31024 0.31440 0.31951 0.32037 0.32528 0.33199 0.33465 0.33711 0.34245 0.34445 0.35108 0.35346 0.35913 0.36502 0.36962 0.37315 0.38125 0.38363 0.39584 0.39823 0.40416 0.41415 0.41848 0.42746 0.43135 0.43432 0.43634 0.43988 0.44549 0.45603 0.47054 0.47152 0.48355 0.49325 0.49744 0.50231 0.50798 0.51400 0.52252 0.53515 0.55221 0.55520 0.56362 0.56890 0.57309 0.58243 0.58727 0.59198 0.59784 0.60465 0.60789 0.62176 0.63039 0.63407 0.63855 0.64094 0.65089 0.65166 0.65413 0.66193 0.66542 0.66955 0.67314 0.67594 0.68164 0.68802 0.68995 0.69375 0.70036 0.70184 0.70830 0.71117 0.71444 0.72302 0.72625 0.73045 0.73602 0.74259 0.74910 0.75370 0.76039 0.76327 0.76742 0.77271 0.77539 0.77759 0.78226 0.79145 0.79651 0.80323 0.80831 0.81338 0.81873 0.82758 0.84042 0.85338 0.85923 0.86441 0.87284 0.87558 0.88242 0.88710 0.89176 0.90472 0.91219 0.91844 0.92008 0.93517 0.95382 0.95933 0.96198 0.96470 0.97606 0.98169 0.98829 0.99433 1.01118 1.02063 1.02414 1.02900 1.04690 1.05336 1.05919 1.06945 1.07497 1.08956 1.09416 1.10823 1.11207 1.13475 1.14356 1.15540 1.16518 1.17703 1.19496 1.20012 1.22309 1.23518 1.23943 1.25902 1.26608 1.27639 1.28130 1.29602 1.30879 1.31891 1.33497 1.34221 1.34941 1.35493 1.37623 1.38136 1.40729 1.42423 1.45013 1.46239 1.46963 1.47658 1.48205 1.49000 1.50187 1.51476 1.52593 1.54063 1.54291 1.54618 1.55230 1.55452 1.56647 1.56829 1.57258 1.58341 1.58547 1.59696 1.60052 1.60888 1.61439 1.61612 1.62208 1.62929 1.63776 1.64346 1.64513 1.64682 1.66288 1.66464 1.67637 1.68035 1.68807 1.69041 1.70122 1.70947 1.71206 1.72015 1.73702 1.74253 1.74326 1.74676 1.75016 1.75366 1.75877 1.77506 1.77750 1.78925 1.79817 1.80315 1.80719 1.81434 1.83118 1.84484 1.85724 1.86164 1.86632 1.87660 1.89257 1.89512 1.90313 1.91190 1.92120 1.94221 1.95464 1.95610 1.96222 1.98257 2.00158 2.00913 2.02007 2.03588 2.06468 2.06993 2.08243 2.09256 2.11314 2.11902 2.13285 2.14377 2.15059 2.15532 2.17123 2.17805 2.18748 2.19863 2.21270 2.22702 2.22998 2.24130 2.25459 2.26828 2.27954 2.28543 2.29462 2.31330 2.31882 2.32395 2.33202 2.33756 2.35458 2.37303 2.37787 2.38964 2.39377 2.40818 2.41248 2.41806 2.41890 2.44070 2.45489 2.46091 2.47465 2.49385 2.50910 2.51181 2.52133 2.53089 2.53478 2.54412 2.54749 2.55612 2.56224 2.56966 2.57662 2.59304 2.59893 2.60396 2.60968 2.61566 2.62527 2.63627 2.63767 2.64929 2.66106 2.66413 2.67269 2.67529 2.68208 2.69049 2.70905 2.70963 2.71552 2.73295 2.73934 2.74711 2.74976 2.75447 2.75879 2.76740 2.77884 2.79557 2.79794 2.80931 2.81025 2.81708 2.82914 2.84321 2.85231 2.85840 2.86097 2.87267 2.89330 2.89872 2.90618 2.91160 2.91663 2.92961 2.93856 2.95445 2.96023 2.96452 2.97693 2.99664 3.00641 3.01228 3.03350 3.05213 3.06928 3.08661 3.09432 3.09650 3.13531 3.14797 3.19484 3.24388 3.30523 3.32438 3.36890 3.37895 3.40043 3.43634 3.45831 3.48924 3.54319 3.58272 3.65303 3.67013 3.72482 3.77415 3.78141 3.79441 3.79922 3.81166 3.81779 3.81915 3.82200 3.84257 3.84708 3.86210 3.86542 3.88721 3.89317 3.90151 3.93670 3.96893 3.98032 3.99439 4.05996 4.08556 4.13456 4.14572 4.21134 4.22140 4.24663 4.28360 4.35533 4.39225 4.41829 4.46293 4.49855 4.64741 4.71146 4.78792 4.96332 5.27041 5.34577 5.43563 23.70442 23.87700 23.88502 23.89972 23.90126 23.91323 23.91564 23.92371 23.93570 23.94232 23.95268 23.96684 23.97978 24.00686 24.08639 35.48476 35.54006 35.68517 35.70285 35.73817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.152879 -0.215001 -0.540401 -0.328473 -0.310516 -0.655057 -0.276590 0.432364 -1.246156 -0.626550 1.241751 -0.236301 -0.094076 -0.246216 -0.181562 -0.298669 0.390155 -0.664542 -0.525942 0.022863 0.154437 0.154736 0.161024 0.155661 0.147211 0.143325 0.171308 0.167408 0.149899 0.151445 0.143600 0.145338 0.141841 0.141396 0.168610 0.172331 0.140839 0.140810 0.144632 0.155507 0.149121 0.162616 0.339004 0.331673 0.172269 -0.00000 7.4974 -5.4307 1.4966 9.3779 -163.1206 -122.3472 -126.5166 18.7379 -6.0053 0.3468 -25.7924 14.9809 10.8115 18.7379 -6.0053 0.3468 135.9475 -44.9767 -0.1365 19.3218 -94.9692 21.8060 12.3995 -3.7911 11.3710 -13.3039 -13524.9516 -1558.3824 -391.6364 416.8859 -166.1189 129.8318 -33.5415 -7.2041 1.6323 -2617.6088 -2229.6042 -340.0837 56.3777 -34.9738 7.7066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON21 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction ametoctradinCONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.7388796 RMSD=3.178e-09 Dipole=-1.3574707,3.3215784,0.858535 Quadrupole=4.7360788,-21.2507729,16.5146941,10.7695071,-1.6764497,0.3145404 PG=C01 [X(C15H25N5)] 0 0.4391530224 -3.0563475724 1.9186509134 0 1.1579510735 -3.1775482531 -0.3408146369 0 -0.6151358092 -1.250599668 2.9060647149 0 0.4405264841 -3.8306181387 3.045092704 0 1.4069086553 -4.9397867379 1.3035386745 0 0.0259245894 2.7235672266 0.6135536877 0 0.5638628038 1.2910797029 0.7208433913 0 -0.3313660512 3.1631359271 -0.8109811491 0 -0.4685139109 0.2103585711 0.3445966312 0 -0.7904676755 4.6223356262 -0.891585936 0 0.050501362 -1.1950561459 0.5415736771 0 -1.1522201473 5.071079842 -2.3104079482 0 0.679971668 -1.9327110989 -0.4886730673 0 -1.6164650336 6.5287880918 -2.3911049885 0 -0.0542842054 -1.7881191109 1.8058083662 0 0.8167268709 -1.3600104871 -1.879497548 0 1.0277201155 -3.7297134752 0.8625008457 0 -1.9730014714 6.9668222588 -3.8133840541 0 -0.4105444846 -1.6778841691 -2.750424436 0 1.0306196574 -4.9348288105 2.5990938188 0 0.7805199708 3.4105167453 1.0157014248 0 -0.8576036888 2.8272248849 1.2576257355 0 1.4442957831 1.1787325174 0.0769931656 0 0.9097704205 1.1120782406 1.7451479379 0 0.5430601157 3.0209726825 -1.459950722 0 -1.1221147644 2.5200586961 -1.2146963464 0 -0.7828303607 0.3411049588 -0.6899937265 0 -1.3768044569 0.3552609455 0.9408314426 0 -1.6595470265 4.7636662244 -0.2354014901 0 0.0008529476 5.2731626548 -0.4969430021 0 -1.9421766901 4.4192082208 -2.7067272281 0 -0.2827903702 4.9328742525 -2.9668890541 0 -0.8279974603 7.1806139031 -1.9944005063 0 -2.4866404729 6.6663745204 -1.736989362 0 1.7066883928 -1.8007931342 -2.3341071382 0 0.9732639318 -0.2802278813 -1.8380459422 0 -1.1112936048 6.8715462057 -4.4831115979 0 -2.7811459945 6.3520279351 -4.2246599961 0 -2.3020836106 8.0104868363 -3.8417047248 0 -0.2788258408 -1.2711008318 -3.7570300002 0 -1.3231229042 -1.2481929091 -2.3274895366 0 -0.5534975179 -2.7586509905 -2.8356645039 0 -0.5250071203 -1.7369785109 3.7870951831 0 -0.8361536628 -0.2675431566 2.9349069029 0 1.1910761018 -5.7750209901 3.2590599735 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H25N5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4392,-3.0563,1.9187;1.158,-3.1775,-.3408;-.6151,-1.2506,2.9061;.4405,-3.8306,3.0451;1.4069,-4.9398,1.3035;.0259,2.7236,.6136;.5639,1.2911,.7208;-.3314,3.1631,-.811;-.4685,.2104,.3446;-.7905,4.6223,-.8916;.0505,-1.1951,.5416;-1.1522,5.0711,-2.3104;.68,-1.9327,-.4887;-1.6165,6.5288,-2.3911;-.0543,-1.7881,1.8058;.8167,-1.36,-1.8795;1.0277,-3.7297,.8625;-1.973,6.9668,-3.8134;-.4105,-1.6779,-2.7504;1.0306,-4.9348,2.5991;.7805,3.4105,1.0157;-.8576,2.8272,1.2576;1.4443,1.1787,.077;.9098,1.1121,1.7451;.5431,3.021,-1.46;-1.1221,2.5201,-1.2147;-.7828,.3411,-.69;-1.3768,.3553,.9408;-1.6595,4.7637,-.2354;.0009,5.2732,-.4969;-1.9422,4.4192,-2.7067;-.2828,4.9329,-2.9669;-.828,7.1806,-1.9944;-2.4866,6.6664,-1.737;1.7067,-1.8008,-2.3341;.9733,-.2802,-1.838;-1.1113,6.8715,-4.4831;-2.7811,6.352,-4.2247;-2.3021,8.0105,-3.8417;-.2788,-1.2711,-3.757;-1.3231,-1.2482,-2.3275;-.5535,-2.7587,-2.8357;-.525,-1.737,3.7871;-.8362,-.2675,2.9349;1.1911,-5.775,3.2591; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ametoctradin CONF58 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 610 A 590 A 590 920 610 75 75 1515.9115391102 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418567413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.374141 0.000000 2.312409 4.171234 0.000000 1.366883 3.522154 2.791101 0.000000 2.205053 2.423089 4.501872 2.279728 0.000000 5.939819 6.084034 4.632555 7.002972 7.817301 0.000000 4.511144 4.631274 3.553219 5.625756 6.314583 1.533920 0.000000 6.835683 6.530191 5.777371 8.023573 8.552786 1.533029 2.579247 0.000000 3.738031 3.820090 2.952459 4.944545 5.564241 2.575466 1.541208 3.173809 0.000000 8.268711 8.058404 6.996017 9.405595 10.053916 2.556807 3.940990 1.531840 4.593184 0.000000 2.347722 2.436253 2.457026 3.655942 4.055051 3.919361 2.544906 4.579199 1.511082 6.050060 0.000000 9.299058 8.789542 8.213628 10.509922 10.946561 3.930444 5.140217 2.561705 5.580602 1.531435 6.988905 0.000000 2.667538 1.341621 3.696867 4.018319 3.575327 4.829452 3.445176 5.205223 2.570234 6.730020 1.414841 7.465168 0.000000 10.708613 10.301167 9.464753 11.878584 12.422536 5.119094 6.470830 3.933940 6.980287 2.562302 8.428354 1.531975 8.971613 0.000000 1.365510 2.829844 1.346865 2.439768 3.510038 4.667250 3.322758 5.607075 2.510107 6.993699 1.400355 8.074485 2.413438 9.445922 0.000000 4.176847 2.405706 4.996379 5.522411 4.826472 4.849359 3.722095 4.787348 3.010730 6.272759 2.544778 6.739537 1.510325 8.271355 3.810960 0.000000 1.383939 1.330344 3.608481 2.262451 1.342600 6.535319 5.044164 7.222121 4.246305 8.725787 2.735405 9.605907 2.275042 11.082171 2.414612 3.630229 0.000000 11.795705 11.170043 10.701440 13.017240 13.393059 6.449705 7.694735 5.116387 8.074781 3.928347 9.469767 2.554693 9.863755 1.530317 10.578554 8.992144 12.053386 0.000000 4.941904 3.242744 5.676293 6.240721 5.511602 5.556944 4.670537 5.215667 3.626014 6.579695 3.359008 6.803838 2.523823 8.302579 4.571469 1.538100 4.396799 8.848848 0.000000 2.083633 3.427435 4.046762 1.329062 1.349104 7.975137 6.519787 8.891606 5.814044 10.336372 4.379489 11.357209 4.320876 12.779814 3.421710 5.734358 2.113780 13.848860 6.426662 0.000000 6.538515 6.736853 5.219898 7.527819 8.378710 1.096830 2.150789 2.152732 3.500211 2.752136 4.687113 4.189983 5.551877 5.203411 5.324188 5.580450 7.146150 6.599186 6.441596 8.497910 0.000000 6.060937 6.532593 4.405087 7.014774 8.090525 1.098270 2.160658 2.160763 2.798750 2.801078 4.185228 4.225228 5.298178 5.252683 4.716697 5.493438 6.834033 6.640446 6.046514 8.100272 1.755621 0.000000 4.726301 4.385629 4.259878 5.908533 6.240360 2.164761 1.096507 2.807014 2.160602 4.217904 2.791661 5.252804 3.253498 6.639492 3.746565 3.266024 4.988326 7.766269 4.426622 6.626292 2.510504 3.067599 0.000000 4.198495 4.776372 3.042255 5.132280 6.088287 2.158376 1.095853 3.504433 2.162015 4.707981 2.740402 6.031006 3.783319 7.268507 3.056833 4.388386 4.923000 8.572379 5.453191 6.108102 2.414874 2.510581 1.752969 0.000000 6.954104 6.328682 6.216899 8.200624 8.470938 2.157614 2.783671 1.098177 3.489875 2.160023 4.692932 2.792882 5.049862 4.223194 5.843746 4.409527 7.155448 5.238219 4.965273 8.944738 2.517337 3.063433 2.562864 3.748468 0.000000 6.584203 6.198798 5.608526 7.805046 8.269629 2.168388 2.845914 1.096275 2.862395 2.152663 4.273358 2.776544 4.858167 4.206927 5.368809 4.388166 6.927928 5.220239 4.526314 8.646075 3.063920 2.505333 3.170817 3.856377 1.756096 0.000000 4.454319 4.033544 3.936151 5.731557 6.054498 2.833628 2.169446 2.860475 1.089159 4.285981 2.137988 5.013467 2.711191 6.471178 3.360566 2.620553 4.718039 7.421065 2.908658 6.476278 3.843794 3.159051 2.499996 3.064182 3.087476 2.266774 0.000000 3.986591 4.533028 2.649730 5.025156 5.993175 2.771937 2.165719 3.470728 1.096122 4.680755 2.144782 5.732359 3.392437 7.019379 2.662954 3.963331 4.740769 8.165216 4.323506 6.044053 3.740888 2.545689 3.063157 2.539315 4.068864 3.065537 1.735683 0.000000 8.378371 8.426879 6.865202 9.435766 10.292157 2.779126 4.232826 2.158021 4.742106 1.098113 6.247746 2.158132 7.097814 2.786498 7.047645 6.806938 8.975761 4.213563 7.027014 10.456202 3.057810 2.573334 4.752176 4.884472 3.063981 2.506317 4.531483 4.571379 0.000000 8.683775 8.530989 7.383724 9.778454 10.465327 2.781055 4.202020 2.158982 5.153686 1.097956 6.551247 2.158488 7.237810 2.789294 7.427476 6.824668 9.162659 4.214661 7.318776 10.716760 2.522979 3.130187 4.379188 4.813286 2.508731 3.058726 4.997662 5.305741 1.756394 0.000000 9.107623 8.539265 8.087719 10.335393 10.718647 4.215790 5.273866 2.786805 5.403395 2.159267 6.785439 1.098197 7.220963 2.157784 7.903039 6.457184 9.378945 2.777765 6.286680 11.157386 4.720912 4.407585 5.451420 6.236177 3.112220 2.550574 4.694915 5.489991 2.511171 3.063943 0.000000 9.392410 8.645864 8.534482 10.652038 10.888575 4.218520 5.251558 2.789672 5.770839 2.158947 7.069082 1.098170 7.362386 2.158045 8.246369 6.480105 9.561490 2.776745 6.615535 11.405121 4.394227 4.755070 5.132409 6.182554 2.570654 3.097793 5.149625 6.117327 3.063513 2.509359 1.756445 0.000000 11.032362 10.675667 9.754242 12.175914 12.758343 5.234107 6.632981 4.217494 7.361019 2.786108 8.795156 2.157572 9.359160 1.097239 9.771304 8.698309 11.429821 2.159963 8.900496 13.089637 5.085437 5.434018 6.743632 7.336974 4.412261 4.734471 6.962930 7.449981 3.102771 2.562761 3.061726 2.509047 0.000000 10.791446 10.589389 9.366908 11.900566 12.613783 5.232950 6.651339 4.216086 7.077145 2.787437 8.569191 2.157418 9.248243 1.097271 9.483999 8.680749 11.277709 2.159979 8.658168 12.874807 5.371429 5.134253 6.989779 7.383163 4.748135 4.396209 6.633868 6.944970 2.561083 3.109080 2.507307 3.061802 1.755505 0.000000 4.611834 2.483905 5.757863 5.887202 4.814106 5.655396 4.494269 5.578008 3.993957 7.040827 3.373339 7.442886 2.115934 8.968195 4.498898 1.092241 3.794738 9.622861 2.161273 5.883513 6.263925 6.394896 3.841852 5.075453 5.036626 5.284408 3.672675 4.988158 7.669957 7.505058 7.220906 7.049873 9.338400 9.467496 0.000000 4.701583 3.266539 5.096197 6.060868 5.636408 3.991313 3.030599 3.822784 2.661452 5.295438 2.711271 5.777309 2.153492 7.305838 4.075201 1.091857 4.381195 8.068592 2.168134 6.430926 4.669328 4.753054 2.453123 3.844714 3.350516 3.552574 2.188137 3.694432 5.911094 5.795195 5.598134 5.479817 7.676793 7.761214 1.759576 0.000000 11.914257 11.103711 10.991604 13.176431 13.391574 6.668957 7.812100 5.276849 8.251748 4.249816 9.574304 2.822055 9.832554 2.179260 10.754422 8.846163 12.063899 1.095515 8.751344 13.933267 6.767173 7.026874 7.728759 8.720515 5.167524 5.442251 7.559252 8.482431 4.773550 4.436354 3.140043 2.596882 2.523779 3.078126 9.368496 7.905038 0.000000 11.688803 11.018782 10.646069 12.919549 13.251636 6.667360 7.826895 5.274813 7.996654 4.250179 9.364491 2.821097 9.724908 2.179369 10.491154 8.827231 11.917557 1.095544 8.501330 13.729032 6.985652 6.795565 7.944908 8.758912 5.458012 5.147451 7.253849 8.038389 4.437912 4.774866 2.596879 3.136521 3.078214 2.524689 9.496491 7.986134 1.767796 0.000000 12.773837 12.222937 11.582137 13.970027 14.420116 7.295236 8.612835 6.046968 9.040415 4.740016 10.463738 3.508158 10.908834 2.183974 11.530815 10.068935 13.078587 1.094684 9.931432 14.838194 7.365906 7.413225 8.721492 9.440179 6.217946 6.199863 8.429759 9.073658 4.894908 4.897335 3.783515 3.783457 2.504826 2.504102 10.705341 9.136657 1.768211 1.768231 0.000000 5.992992 4.167661 6.671608 7.303251 6.473817 5.928933 5.227451 5.323948 4.365094 6.573062 4.311871 6.563443 3.469752 8.030772 5.591323 2.175608 5.393691 8.410516 1.093653 7.452373 6.768953 6.502156 4.865241 6.112795 4.937000 4.641927 3.501420 5.091219 7.122266 7.316678 6.020755 6.254090 8.651008 8.482837 2.499510 2.496409 8.217232 8.036938 9.499927 0.000000 4.940116 3.718201 5.281225 6.216431 5.853657 5.122943 4.393285 4.768983 3.161926 6.067013 3.181382 6.321606 2.803961 7.782771 4.357250 2.189100 4.675516 8.373571 1.093759 6.588066 6.107849 5.447824 4.396602 5.209901 4.739308 3.934264 2.345032 3.640861 6.374360 6.901586 5.713710 6.300533 8.449904 8.021399 3.079800 2.539666 8.403674 7.967964 9.432622 1.770499 0.000000 4.865952 3.054310 5.936790 6.059744 5.072825 6.502888 5.504322 6.262288 4.351586 7.636397 3.770329 7.870136 2.777047 9.358635 4.768062 2.178983 4.137588 9.877032 1.093507 6.064798 7.394001 6.931776 5.289399 6.173131 6.041447 5.551184 3.776901 4.963487 8.035544 8.383731 7.312094 7.697406 9.978580 9.683761 2.505492 3.077145 9.786006 9.481360 10.956459 1.771204 1.769759 0.000000 2.482221 4.684787 1.010397 2.422014 4.489803 5.501941 4.444848 6.722420 3.955516 7.899456 3.340404 9.160928 4.446626 10.377106 2.037079 5.835463 3.864609 11.645605 6.538789 3.749342 5.990136 5.228842 5.113158 3.787514 7.163125 6.595212 4.942593 3.633764 7.728263 8.232350 9.059621 9.495362 10.632072 10.245968 6.515647 6.000763 11.951851 11.606481 12.504786 7.562504 6.185794 6.701162 0.000000 3.230575 4.814035 1.008008 3.786497 5.433466 3.883117 3.048184 5.104512 2.659559 6.209271 2.715600 7.490936 4.097843 8.669799 2.048984 5.206149 4.444718 9.958308 5.873091 5.037973 4.452539 3.520131 3.931900 2.523318 5.659624 5.007165 3.676031 2.157898 6.003491 6.570966 7.417342 7.885540 8.931583 8.522320 6.048091 5.104433 10.298995 9.942893 10.798018 6.789681 5.375093 6.291662 1.726927 0.000000 3.123023 4.439263 4.884403 2.095187 2.137350 8.976764 7.534303 9.938497 6.860984 11.369230 5.446257 12.415632 5.391667 13.827161 4.422471 6.785074 3.154911 14.912593 7.447525 1.080382 9.464424 9.066502 7.651428 7.057138 10.002924 9.704313 7.543098 7.039073 11.463038 11.729729 12.220074 12.473722 14.125296 13.902317 6.880688 7.498045 15.005925 14.793577 15.895385 8.465898 7.617277 7.020519 4.419225 5.877674 0.000000 C15H25N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.757,-.6133,.1826;-3.1563,1.5921,-.4595;-2.2875,-2.2872,.8038;-4.8826,-1.3738,.3335;-5.4201,.736,-.3427;2.0481,-1.5532,-.6539;.6053,-1.0785,-.8685;3.053,-.4283,-.3802;-.0284,-.4341,.3799;4.4944,-.9299,-.2488;-1.4768,-.0542,.1766;5.5064,.1859,.0272;-1.8799,1.2292,-.262;6.9475,-.3156,.164;-2.4695,-1.0186,.3896;-.8641,2.3213,-.4999;-4.084,.6667,-.2297;7.9501,.8079,.4373;-.5826,3.127,.7797;-5.83,-.5016,.0046;2.3701,-2.1044,-1.5458;2.0727,-2.2717,.1764;.5733,-.3573,-1.6938;-.0107,-1.9289,-1.182;2.9972,.3079,-1.1931;2.7783,.1049,.5374;.5416,.4465,.6732;.0564,-1.1257,1.226;4.5457,-1.672,.559;4.7794,-1.4575,-1.1685;5.2208,.7156,.9459;5.458,.9272,-.7816;7.2332,-.8457,-.7532;6.9964,-1.0545,.9737;-1.2666,2.988,-1.2658;.0669,1.9038,-.8885;7.947,1.545,-.3732;7.7072,1.3361,1.3658;8.9701,.4219,.5315;.1391,3.9234,.5772;-.1738,2.4915,1.5705;-1.5007,3.5867,1.1558;-3.0775,-2.9171,.8089;-1.3651,-2.6937,.805;-6.8708,-.7909,.0213; 0.8370617 0.1100580 0.1001966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 590 RedAO= T EigKep= 1.28D-06 NBF= 590 NBsUse= 589 1.00D-06 EigRej= 4.25D-07 NBFU= 589 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 597 597 597 597 597 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.738879556828 -860.738879557 1 8.567953545752e+02 -5.029689281505e+03 1.796293397109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414821454 LenY= 1414448744 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5869 270.30 0.1754 0.000 74 77 0.13389 75 76 0.66942 75 77 -0.15036 -860.570312850 2 Singlet-A 4.9595 249.99 0.0505 0.000 74 76 -0.36542 75 76 0.15439 75 77 0.57990 3 Singlet-A 5.2866 234.52 0.0046 0.000 73 76 0.69645 4 Singlet-A 5.4525 227.39 0.0182 0.000 74 76 -0.11824 75 78 0.67639 5 Singlet-A 5.6548 219.25 0.7608 0.000 74 76 0.56212 74 77 0.13323 75 77 0.34642 75 78 0.13922 6 Singlet-A 5.9295 209.10 0.0036 0.000 73 77 0.67596 75 79 0.10022 7 Singlet-A 5.9612 207.99 0.0058 0.000 73 77 -0.13285 75 79 0.50527 75 80 -0.36334 75 81 0.17679 75 82 -0.13218 75 83 -0.15232 8 Singlet-A 6.0334 205.50 0.0002 0.000 72 76 0.68980 72 77 0.11231 9 Singlet-A 6.0507 204.91 0.0043 0.000 75 79 0.39891 75 80 0.24965 75 81 -0.39375 75 82 0.30559 10 Singlet-A 6.1193 202.61 0.0195 0.000 75 79 0.11404 75 80 0.31914 75 81 0.53454 75 82 0.25069 PT27103.400S Mon Oct 7 21:38:09 2024 -14.41823 -14.35029 -14.34554 -14.31269 -14.30711 -10.28658 -10.27313 -10.23191 -10.23026 -10.19017 -10.17359 -10.16925 -10.16341 -10.15816 -10.15815 -10.15616 -10.15511 -10.15440 -10.15380 -10.14979 -1.10231 -0.97463 -0.95678 -0.90378 -0.84063 -0.82290 -0.80247 -0.78075 -0.76177 -0.73926 -0.70368 -0.67290 -0.66739 -0.64533 -0.62477 -0.60272 -0.59707 -0.58305 -0.57021 -0.56461 -0.53807 -0.51587 -0.50407 -0.50004 -0.47633 -0.46558 -0.45286 -0.43792 -0.43480 -0.43241 -0.42612 -0.42064 -0.41002 -0.40023 -0.39492 -0.38913 -0.38220 -0.36995 -0.36517 -0.35576 -0.35402 -0.35172 -0.34526 -0.34412 -0.33654 -0.32838 -0.31979 -0.31824 -0.31505 -0.30683 -0.30044 -0.29649 -0.27959 -0.26280 -0.22798 -0.03972 -0.01889 0.00158 0.01292 0.01605 0.01899 0.02182 0.02869 0.03344 0.03661 0.03910 0.04188 0.04202 0.04673 0.05154 0.05452 0.05905 0.06098 0.06590 0.07206 0.07299 0.07775 0.08016 0.08313 0.08423 0.08883 0.09235 0.09487 0.10011 0.10443 0.10508 0.11053 0.11360 0.11847 0.11963 0.12208 0.12484 0.12706 0.13135 0.13437 0.14245 0.14561 0.15086 0.15460 0.15590 0.15948 0.16167 0.16248 0.16667 0.16977 0.17813 0.18020 0.18215 0.18550 0.18758 0.19067 0.19168 0.19294 0.19629 0.20014 0.20231 0.20296 0.20474 0.20851 0.21125 0.21426 0.21625 0.21699 0.22021 0.22472 0.22531 0.22909 0.23241 0.23483 0.23624 0.23735 0.24139 0.24194 0.24599 0.24913 0.24967 0.25187 0.25555 0.25889 0.26588 0.26720 0.26819 0.27153 0.27589 0.27992 0.28123 0.28799 0.28849 0.29066 0.29324 0.29441 0.29774 0.30128 0.30437 0.30946 0.31024 0.31440 0.31951 0.32037 0.32528 0.33199 0.33465 0.33711 0.34245 0.34445 0.35108 0.35346 0.35913 0.36502 0.36962 0.37315 0.38125 0.38363 0.39584 0.39823 0.40416 0.41415 0.41848 0.42746 0.43135 0.43432 0.43634 0.43988 0.44549 0.45603 0.47054 0.47152 0.48355 0.49325 0.49744 0.50231 0.50798 0.51400 0.52252 0.53515 0.55221 0.55520 0.56362 0.56890 0.57309 0.58243 0.58727 0.59198 0.59784 0.60465 0.60789 0.62176 0.63039 0.63407 0.63855 0.64094 0.65089 0.65166 0.65413 0.66193 0.66542 0.66955 0.67314 0.67594 0.68164 0.68802 0.68995 0.69375 0.70036 0.70184 0.70830 0.71117 0.71444 0.72302 0.72625 0.73045 0.73602 0.74259 0.74910 0.75370 0.76039 0.76327 0.76742 0.77271 0.77539 0.77759 0.78226 0.79145 0.79651 0.80323 0.80831 0.81338 0.81873 0.82758 0.84042 0.85338 0.85923 0.86441 0.87284 0.87558 0.88242 0.88710 0.89176 0.90472 0.91219 0.91844 0.92008 0.93517 0.95382 0.95933 0.96198 0.96470 0.97606 0.98169 0.98829 0.99433 1.01118 1.02063 1.02414 1.02900 1.04690 1.05336 1.05919 1.06945 1.07497 1.08956 1.09416 1.10823 1.11207 1.13475 1.14356 1.15540 1.16518 1.17703 1.19496 1.20012 1.22309 1.23518 1.23943 1.25902 1.26608 1.27639 1.28130 1.29602 1.30879 1.31891 1.33497 1.34221 1.34941 1.35493 1.37623 1.38136 1.40729 1.42423 1.45013 1.46239 1.46963 1.47658 1.48205 1.49000 1.50187 1.51476 1.52593 1.54063 1.54291 1.54618 1.55230 1.55452 1.56647 1.56829 1.57258 1.58341 1.58547 1.59696 1.60052 1.60888 1.61439 1.61612 1.62208 1.62929 1.63776 1.64346 1.64513 1.64682 1.66288 1.66464 1.67637 1.68035 1.68807 1.69041 1.70122 1.70947 1.71206 1.72015 1.73702 1.74253 1.74326 1.74676 1.75016 1.75366 1.75877 1.77506 1.77750 1.78925 1.79817 1.80315 1.80719 1.81434 1.83118 1.84484 1.85724 1.86164 1.86632 1.87660 1.89257 1.89512 1.90313 1.91190 1.92120 1.94221 1.95464 1.95610 1.96222 1.98257 2.00158 2.00913 2.02007 2.03588 2.06468 2.06993 2.08243 2.09256 2.11314 2.11902 2.13285 2.14377 2.15059 2.15532 2.17123 2.17805 2.18748 2.19863 2.21270 2.22702 2.22998 2.24130 2.25459 2.26828 2.27954 2.28543 2.29462 2.31330 2.31882 2.32395 2.33202 2.33756 2.35458 2.37303 2.37787 2.38964 2.39377 2.40818 2.41248 2.41806 2.41890 2.44070 2.45489 2.46091 2.47465 2.49385 2.50910 2.51181 2.52133 2.53089 2.53478 2.54412 2.54749 2.55612 2.56224 2.56966 2.57662 2.59304 2.59893 2.60396 2.60968 2.61566 2.62527 2.63627 2.63767 2.64929 2.66106 2.66413 2.67269 2.67529 2.68208 2.69049 2.70905 2.70963 2.71552 2.73295 2.73934 2.74711 2.74976 2.75447 2.75879 2.76740 2.77884 2.79557 2.79794 2.80931 2.81025 2.81708 2.82914 2.84321 2.85231 2.85840 2.86097 2.87267 2.89330 2.89872 2.90618 2.91160 2.91663 2.92961 2.93856 2.95445 2.96023 2.96452 2.97693 2.99664 3.00641 3.01228 3.03350 3.05213 3.06928 3.08661 3.09432 3.09650 3.13531 3.14797 3.19484 3.24388 3.30523 3.32438 3.36890 3.37895 3.40043 3.43634 3.45831 3.48924 3.54319 3.58272 3.65303 3.67013 3.72482 3.77415 3.78141 3.79441 3.79922 3.81166 3.81779 3.81915 3.82200 3.84257 3.84708 3.86210 3.86542 3.88721 3.89317 3.90151 3.93670 3.96893 3.98032 3.99439 4.05996 4.08556 4.13456 4.14572 4.21134 4.22140 4.24663 4.28360 4.35533 4.39225 4.41829 4.46293 4.49855 4.64741 4.71146 4.78792 4.96332 5.27041 5.34577 5.43563 23.70442 23.87700 23.88502 23.89972 23.90126 23.91323 23.91564 23.92371 23.93570 23.94232 23.95268 23.96684 23.97978 24.00686 24.08639 35.48476 35.54006 35.68517 35.70285 35.73817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.152879 -0.215001 -0.540401 -0.328473 -0.310516 -0.655057 -0.276590 0.432364 -1.246156 -0.626550 1.241751 -0.236301 -0.094076 -0.246216 -0.181562 -0.298669 0.390155 -0.664542 -0.525942 0.022863 0.154437 0.154736 0.161024 0.155661 0.147211 0.143325 0.171308 0.167408 0.149899 0.151445 0.143600 0.145338 0.141841 0.141396 0.168610 0.172331 0.140839 0.140810 0.144632 0.155507 0.149121 0.162616 0.339004 0.331673 0.172269 -0.00000 7.4974 -5.4307 1.4966 9.3779 -163.1206 -122.3472 -126.5166 18.7380 -6.0053 0.3468 -25.7924 14.9809 10.8115 18.7380 -6.0053 0.3468 135.9475 -44.9767 -0.1365 19.3218 -94.9693 21.8061 12.3995 -3.7911 11.3710 -13.3039 -13524.9518 -1558.3824 -391.6364 416.8861 -166.1189 129.8318 -33.5415 -7.2041 1.6323 -2617.6089 -2229.6042 -340.0837 56.3777 -34.9738 7.7066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON21 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum ametoctradin CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.7388796 RMSD=5.400e-09 PG=C01 [X(C15H25N5)] 0 0.4391530224 -3.0563475724 1.9186509134 0 1.1579510735 -3.1775482531 -0.3408146369 0 -0.6151358092 -1.250599668 2.9060647149 0 0.4405264841 -3.8306181387 3.045092704 0 1.4069086553 -4.9397867379 1.3035386745 0 0.0259245894 2.7235672266 0.6135536877 0 0.5638628038 1.2910797029 0.7208433913 0 -0.3313660512 3.1631359271 -0.8109811491 0 -0.4685139109 0.2103585711 0.3445966312 0 -0.7904676755 4.6223356262 -0.891585936 0 0.050501362 -1.1950561459 0.5415736771 0 -1.1522201473 5.071079842 -2.3104079482 0 0.679971668 -1.9327110989 -0.4886730673 0 -1.6164650336 6.5287880918 -2.3911049885 0 -0.0542842054 -1.7881191109 1.8058083662 0 0.8167268709 -1.3600104871 -1.879497548 0 1.0277201155 -3.7297134752 0.8625008457 0 -1.9730014714 6.9668222588 -3.8133840541 0 -0.4105444846 -1.6778841691 -2.750424436 0 1.0306196574 -4.9348288105 2.5990938188 0 0.7805199708 3.4105167453 1.0157014248 0 -0.8576036888 2.8272248849 1.2576257355 0 1.4442957831 1.1787325174 0.0769931656 0 0.9097704205 1.1120782406 1.7451479379 0 0.5430601157 3.0209726825 -1.459950722 0 -1.1221147644 2.5200586961 -1.2146963464 0 -0.7828303607 0.3411049588 -0.6899937265 0 -1.3768044569 0.3552609455 0.9408314426 0 -1.6595470265 4.7636662244 -0.2354014901 0 0.0008529476 5.2731626548 -0.4969430021 0 -1.9421766901 4.4192082208 -2.7067272281 0 -0.2827903702 4.9328742525 -2.9668890541 0 -0.8279974603 7.1806139031 -1.9944005063 0 -2.4866404729 6.6663745204 -1.736989362 0 1.7066883928 -1.8007931342 -2.3341071382 0 0.9732639318 -0.2802278813 -1.8380459422 0 -1.1112936048 6.8715462057 -4.4831115979 0 -2.7811459945 6.3520279351 -4.2246599961 0 -2.3020836106 8.0104868363 -3.8417047248 0 -0.2788258408 -1.2711008318 -3.7570300002 0 -1.3231229042 -1.2481929091 -2.3274895366 0 -0.5534975179 -2.7586509905 -2.8356645039 0 -0.5250071203 -1.7369785109 3.7870951831 0 -0.8361536628 -0.2675431566 2.9349069029 0 1.1910761018 -5.7750209901 3.2590599735 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H25N5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4392,-3.0563,1.9187;1.158,-3.1775,-.3408;-.6151,-1.2506,2.9061;.4405,-3.8306,3.0451;1.4069,-4.9398,1.3035;.0259,2.7236,.6136;.5639,1.2911,.7208;-.3314,3.1631,-.811;-.4685,.2104,.3446;-.7905,4.6223,-.8916;.0505,-1.1951,.5416;-1.1522,5.0711,-2.3104;.68,-1.9327,-.4887;-1.6165,6.5288,-2.3911;-.0543,-1.7881,1.8058;.8167,-1.36,-1.8795;1.0277,-3.7297,.8625;-1.973,6.9668,-3.8134;-.4105,-1.6779,-2.7504;1.0306,-4.9348,2.5991;.7805,3.4105,1.0157;-.8576,2.8272,1.2576;1.4443,1.1787,.077;.9098,1.1121,1.7451;.5431,3.021,-1.46;-1.1221,2.5201,-1.2147;-.7828,.3411,-.69;-1.3768,.3553,.9408;-1.6595,4.7637,-.2354;.0009,5.2732,-.4969;-1.9422,4.4192,-2.7067;-.2828,4.9329,-2.9669;-.828,7.1806,-1.9944;-2.4866,6.6664,-1.737;1.7067,-1.8008,-2.3341;.9733,-.2802,-1.838;-1.1113,6.8715,-4.4831;-2.7811,6.352,-4.2247;-2.3021,8.0105,-3.8417;-.2788,-1.2711,-3.757;-1.3231,-1.2482,-2.3275;-.5535,-2.7587,-2.8357;-.525,-1.737,3.7871;-.8362,-.2675,2.9349;1.1911,-5.775,3.2591; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ametoctradin CONF58 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1005 A 1005 1435 1125 75 75 1515.9115391102 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418567413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.374141 0.000000 2.312409 4.171234 0.000000 1.366883 3.522154 2.791101 0.000000 2.205053 2.423089 4.501872 2.279728 0.000000 5.939819 6.084034 4.632555 7.002972 7.817301 0.000000 4.511144 4.631274 3.553219 5.625756 6.314583 1.533920 0.000000 6.835683 6.530191 5.777371 8.023573 8.552786 1.533029 2.579247 0.000000 3.738031 3.820090 2.952459 4.944545 5.564241 2.575466 1.541208 3.173809 0.000000 8.268711 8.058404 6.996017 9.405595 10.053916 2.556807 3.940990 1.531840 4.593184 0.000000 2.347722 2.436253 2.457026 3.655942 4.055051 3.919361 2.544906 4.579199 1.511082 6.050060 0.000000 9.299058 8.789542 8.213628 10.509922 10.946561 3.930444 5.140217 2.561705 5.580602 1.531435 6.988905 0.000000 2.667538 1.341621 3.696867 4.018319 3.575327 4.829452 3.445176 5.205223 2.570234 6.730020 1.414841 7.465168 0.000000 10.708613 10.301167 9.464753 11.878584 12.422536 5.119094 6.470830 3.933940 6.980287 2.562302 8.428354 1.531975 8.971613 0.000000 1.365510 2.829844 1.346865 2.439768 3.510038 4.667250 3.322758 5.607075 2.510107 6.993699 1.400355 8.074485 2.413438 9.445922 0.000000 4.176847 2.405706 4.996379 5.522411 4.826472 4.849359 3.722095 4.787348 3.010730 6.272759 2.544778 6.739537 1.510325 8.271355 3.810960 0.000000 1.383939 1.330344 3.608481 2.262451 1.342600 6.535319 5.044164 7.222121 4.246305 8.725787 2.735405 9.605907 2.275042 11.082171 2.414612 3.630229 0.000000 11.795705 11.170043 10.701440 13.017240 13.393059 6.449705 7.694735 5.116387 8.074781 3.928347 9.469767 2.554693 9.863755 1.530317 10.578554 8.992144 12.053386 0.000000 4.941904 3.242744 5.676293 6.240721 5.511602 5.556944 4.670537 5.215667 3.626014 6.579695 3.359008 6.803838 2.523823 8.302579 4.571469 1.538100 4.396799 8.848848 0.000000 2.083633 3.427435 4.046762 1.329062 1.349104 7.975137 6.519787 8.891606 5.814044 10.336372 4.379489 11.357209 4.320876 12.779814 3.421710 5.734358 2.113780 13.848860 6.426662 0.000000 6.538515 6.736853 5.219898 7.527819 8.378710 1.096830 2.150789 2.152732 3.500211 2.752136 4.687113 4.189983 5.551877 5.203411 5.324188 5.580450 7.146150 6.599186 6.441596 8.497910 0.000000 6.060937 6.532593 4.405087 7.014774 8.090525 1.098270 2.160658 2.160763 2.798750 2.801078 4.185228 4.225228 5.298178 5.252683 4.716697 5.493438 6.834033 6.640446 6.046514 8.100272 1.755621 0.000000 4.726301 4.385629 4.259878 5.908533 6.240360 2.164761 1.096507 2.807014 2.160602 4.217904 2.791661 5.252804 3.253498 6.639492 3.746565 3.266024 4.988326 7.766269 4.426622 6.626292 2.510504 3.067599 0.000000 4.198495 4.776372 3.042255 5.132280 6.088287 2.158376 1.095853 3.504433 2.162015 4.707981 2.740402 6.031006 3.783319 7.268507 3.056833 4.388386 4.923000 8.572379 5.453191 6.108102 2.414874 2.510581 1.752969 0.000000 6.954104 6.328682 6.216899 8.200624 8.470938 2.157614 2.783671 1.098177 3.489875 2.160023 4.692932 2.792882 5.049862 4.223194 5.843746 4.409527 7.155448 5.238219 4.965273 8.944738 2.517337 3.063433 2.562864 3.748468 0.000000 6.584203 6.198798 5.608526 7.805046 8.269629 2.168388 2.845914 1.096275 2.862395 2.152663 4.273358 2.776544 4.858167 4.206927 5.368809 4.388166 6.927928 5.220239 4.526314 8.646075 3.063920 2.505333 3.170817 3.856377 1.756096 0.000000 4.454319 4.033544 3.936151 5.731557 6.054498 2.833628 2.169446 2.860475 1.089159 4.285981 2.137988 5.013467 2.711191 6.471178 3.360566 2.620553 4.718039 7.421065 2.908658 6.476278 3.843794 3.159051 2.499996 3.064182 3.087476 2.266774 0.000000 3.986591 4.533028 2.649730 5.025156 5.993175 2.771937 2.165719 3.470728 1.096122 4.680755 2.144782 5.732359 3.392437 7.019379 2.662954 3.963331 4.740769 8.165216 4.323506 6.044053 3.740888 2.545689 3.063157 2.539315 4.068864 3.065537 1.735683 0.000000 8.378371 8.426879 6.865202 9.435766 10.292157 2.779126 4.232826 2.158021 4.742106 1.098113 6.247746 2.158132 7.097814 2.786498 7.047645 6.806938 8.975761 4.213563 7.027014 10.456202 3.057810 2.573334 4.752176 4.884472 3.063981 2.506317 4.531483 4.571379 0.000000 8.683775 8.530989 7.383724 9.778454 10.465327 2.781055 4.202020 2.158982 5.153686 1.097956 6.551247 2.158488 7.237810 2.789294 7.427476 6.824668 9.162659 4.214661 7.318776 10.716760 2.522979 3.130187 4.379188 4.813286 2.508731 3.058726 4.997662 5.305741 1.756394 0.000000 9.107623 8.539265 8.087719 10.335393 10.718647 4.215790 5.273866 2.786805 5.403395 2.159267 6.785439 1.098197 7.220963 2.157784 7.903039 6.457184 9.378945 2.777765 6.286680 11.157386 4.720912 4.407585 5.451420 6.236177 3.112220 2.550574 4.694915 5.489991 2.511171 3.063943 0.000000 9.392410 8.645864 8.534482 10.652038 10.888575 4.218520 5.251558 2.789672 5.770839 2.158947 7.069082 1.098170 7.362386 2.158045 8.246369 6.480105 9.561490 2.776745 6.615535 11.405121 4.394227 4.755070 5.132409 6.182554 2.570654 3.097793 5.149625 6.117327 3.063513 2.509359 1.756445 0.000000 11.032362 10.675667 9.754242 12.175914 12.758343 5.234107 6.632981 4.217494 7.361019 2.786108 8.795156 2.157572 9.359160 1.097239 9.771304 8.698309 11.429821 2.159963 8.900496 13.089637 5.085437 5.434018 6.743632 7.336974 4.412261 4.734471 6.962930 7.449981 3.102771 2.562761 3.061726 2.509047 0.000000 10.791446 10.589389 9.366908 11.900566 12.613783 5.232950 6.651339 4.216086 7.077145 2.787437 8.569191 2.157418 9.248243 1.097271 9.483999 8.680749 11.277709 2.159979 8.658168 12.874807 5.371429 5.134253 6.989779 7.383163 4.748135 4.396209 6.633868 6.944970 2.561083 3.109080 2.507307 3.061802 1.755505 0.000000 4.611834 2.483905 5.757863 5.887202 4.814106 5.655396 4.494269 5.578008 3.993957 7.040827 3.373339 7.442886 2.115934 8.968195 4.498898 1.092241 3.794738 9.622861 2.161273 5.883513 6.263925 6.394896 3.841852 5.075453 5.036626 5.284408 3.672675 4.988158 7.669957 7.505058 7.220906 7.049873 9.338400 9.467496 0.000000 4.701583 3.266539 5.096197 6.060868 5.636408 3.991313 3.030599 3.822784 2.661452 5.295438 2.711271 5.777309 2.153492 7.305838 4.075201 1.091857 4.381195 8.068592 2.168134 6.430926 4.669328 4.753054 2.453123 3.844714 3.350516 3.552574 2.188137 3.694432 5.911094 5.795195 5.598134 5.479817 7.676793 7.761214 1.759576 0.000000 11.914257 11.103711 10.991604 13.176431 13.391574 6.668957 7.812100 5.276849 8.251748 4.249816 9.574304 2.822055 9.832554 2.179260 10.754422 8.846163 12.063899 1.095515 8.751344 13.933267 6.767173 7.026874 7.728759 8.720515 5.167524 5.442251 7.559252 8.482431 4.773550 4.436354 3.140043 2.596882 2.523779 3.078126 9.368496 7.905038 0.000000 11.688803 11.018782 10.646069 12.919549 13.251636 6.667360 7.826895 5.274813 7.996654 4.250179 9.364491 2.821097 9.724908 2.179369 10.491154 8.827231 11.917557 1.095544 8.501330 13.729032 6.985652 6.795565 7.944908 8.758912 5.458012 5.147451 7.253849 8.038389 4.437912 4.774866 2.596879 3.136521 3.078214 2.524689 9.496491 7.986134 1.767796 0.000000 12.773837 12.222937 11.582137 13.970027 14.420116 7.295236 8.612835 6.046968 9.040415 4.740016 10.463738 3.508158 10.908834 2.183974 11.530815 10.068935 13.078587 1.094684 9.931432 14.838194 7.365906 7.413225 8.721492 9.440179 6.217946 6.199863 8.429759 9.073658 4.894908 4.897335 3.783515 3.783457 2.504826 2.504102 10.705341 9.136657 1.768211 1.768231 0.000000 5.992992 4.167661 6.671608 7.303251 6.473817 5.928933 5.227451 5.323948 4.365094 6.573062 4.311871 6.563443 3.469752 8.030772 5.591323 2.175608 5.393691 8.410516 1.093653 7.452373 6.768953 6.502156 4.865241 6.112795 4.937000 4.641927 3.501420 5.091219 7.122266 7.316678 6.020755 6.254090 8.651008 8.482837 2.499510 2.496409 8.217232 8.036938 9.499927 0.000000 4.940116 3.718201 5.281225 6.216431 5.853657 5.122943 4.393285 4.768983 3.161926 6.067013 3.181382 6.321606 2.803961 7.782771 4.357250 2.189100 4.675516 8.373571 1.093759 6.588066 6.107849 5.447824 4.396602 5.209901 4.739308 3.934264 2.345032 3.640861 6.374360 6.901586 5.713710 6.300533 8.449904 8.021399 3.079800 2.539666 8.403674 7.967964 9.432622 1.770499 0.000000 4.865952 3.054310 5.936790 6.059744 5.072825 6.502888 5.504322 6.262288 4.351586 7.636397 3.770329 7.870136 2.777047 9.358635 4.768062 2.178983 4.137588 9.877032 1.093507 6.064798 7.394001 6.931776 5.289399 6.173131 6.041447 5.551184 3.776901 4.963487 8.035544 8.383731 7.312094 7.697406 9.978580 9.683761 2.505492 3.077145 9.786006 9.481360 10.956459 1.771204 1.769759 0.000000 2.482221 4.684787 1.010397 2.422014 4.489803 5.501941 4.444848 6.722420 3.955516 7.899456 3.340404 9.160928 4.446626 10.377106 2.037079 5.835463 3.864609 11.645605 6.538789 3.749342 5.990136 5.228842 5.113158 3.787514 7.163125 6.595212 4.942593 3.633764 7.728263 8.232350 9.059621 9.495362 10.632072 10.245968 6.515647 6.000763 11.951851 11.606481 12.504786 7.562504 6.185794 6.701162 0.000000 3.230575 4.814035 1.008008 3.786497 5.433466 3.883117 3.048184 5.104512 2.659559 6.209271 2.715600 7.490936 4.097843 8.669799 2.048984 5.206149 4.444718 9.958308 5.873091 5.037973 4.452539 3.520131 3.931900 2.523318 5.659624 5.007165 3.676031 2.157898 6.003491 6.570966 7.417342 7.885540 8.931583 8.522320 6.048091 5.104433 10.298995 9.942893 10.798018 6.789681 5.375093 6.291662 1.726927 0.000000 3.123023 4.439263 4.884403 2.095187 2.137350 8.976764 7.534303 9.938497 6.860984 11.369230 5.446257 12.415632 5.391667 13.827161 4.422471 6.785074 3.154911 14.912593 7.447525 1.080382 9.464424 9.066502 7.651428 7.057138 10.002924 9.704313 7.543098 7.039073 11.463038 11.729729 12.220074 12.473722 14.125296 13.902317 6.880688 7.498045 15.005925 14.793577 15.895385 8.465898 7.617277 7.020519 4.419225 5.877674 0.000000 C15H25N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.757,-.6133,.1826;-3.1563,1.5921,-.4595;-2.2875,-2.2872,.8038;-4.8826,-1.3738,.3335;-5.4201,.736,-.3427;2.0481,-1.5532,-.6539;.6053,-1.0785,-.8685;3.053,-.4283,-.3802;-.0284,-.4341,.3799;4.4944,-.9299,-.2488;-1.4768,-.0542,.1766;5.5064,.1859,.0272;-1.8799,1.2292,-.262;6.9475,-.3156,.164;-2.4695,-1.0186,.3896;-.8641,2.3213,-.4999;-4.084,.6667,-.2297;7.9501,.8079,.4373;-.5826,3.127,.7797;-5.83,-.5016,.0046;2.3701,-2.1044,-1.5458;2.0727,-2.2717,.1764;.5733,-.3573,-1.6938;-.0107,-1.9289,-1.182;2.9972,.3079,-1.1931;2.7783,.1049,.5374;.5416,.4465,.6732;.0564,-1.1257,1.226;4.5457,-1.672,.559;4.7794,-1.4575,-1.1685;5.2208,.7156,.9459;5.458,.9272,-.7816;7.2332,-.8457,-.7532;6.9964,-1.0545,.9737;-1.2666,2.988,-1.2658;.0669,1.9038,-.8885;7.947,1.545,-.3732;7.7072,1.3361,1.3658;8.9701,.4219,.5315;.1391,3.9234,.5772;-.1738,2.4915,1.5705;-1.5007,3.5867,1.1558;-3.0775,-2.9171,.8089;-1.3651,-2.6937,.805;-6.8708,-.7909,.0213; 0.8370617 0.1100580 0.1001966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1005 RedAO= T EigKep= 1.11D-06 NBF= 1005 NBsUse= 1003 1.00D-06 EigRej= 7.48D-07 NBFU= 1003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1084 1084 1084 1084 1084 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -860.745388800495 -860.795939129964 -0.050550329469 -860.795925382537 0.000013747427 -860.796163908490 -0.000238525953 -860.796186686692 -0.000022778201 -860.796189013269 -0.000002326577 -860.796189206694 -0.000000193425 -860.796189230761 -0.000000024067 -860.796189232600 -0.000000001839 -860.796189232695 -0.000000000095 -860.796189232638 0.000000000057 -860.796189233 11 8.565628901943e+02 -5.029824415002e+03 1.796603685311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413026694 LenY= 1411759944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT21961.100S Mon Oct 7 22:25:45 2024 -14.41561 -14.34849 -14.34355 -14.31050 -14.30524 -10.28339 -10.26987 -10.22956 -10.22805 -10.18787 -10.17187 -10.16775 -10.16226 -10.15718 -10.15702 -10.15532 -10.15419 -10.15355 -10.15298 -10.14873 -1.09728 -0.97111 -0.95284 -0.90033 -0.83705 -0.82095 -0.80144 -0.77968 -0.76047 -0.73786 -0.70195 -0.67081 -0.66560 -0.64298 -0.62261 -0.60101 -0.59626 -0.58042 -0.56977 -0.56400 -0.53547 -0.51304 -0.50238 -0.49798 -0.47583 -0.46412 -0.45219 -0.43655 -0.43374 -0.43122 -0.42505 -0.42005 -0.40937 -0.39944 -0.39409 -0.38835 -0.38157 -0.36915 -0.36461 -0.35464 -0.35318 -0.35115 -0.34460 -0.34361 -0.33612 -0.32804 -0.31965 -0.31795 -0.31504 -0.30583 -0.29988 -0.29525 -0.27838 -0.26124 -0.22711 -0.03890 -0.01786 0.00055 0.01197 0.01483 0.01757 0.02061 0.02764 0.03248 0.03626 0.03752 0.04020 0.04123 0.04531 0.05009 0.05303 0.05769 0.05958 0.06458 0.06982 0.07138 0.07572 0.07854 0.08141 0.08212 0.08714 0.09063 0.09295 0.09798 0.10202 0.10385 0.10753 0.11185 0.11585 0.11806 0.11973 0.12240 0.12607 0.12883 0.13242 0.13963 0.14365 0.14841 0.15145 0.15511 0.15530 0.15923 0.16104 0.16386 0.16619 0.17235 0.17653 0.17813 0.18147 0.18271 0.18688 0.18805 0.18870 0.19171 0.19449 0.19694 0.19738 0.20105 0.20520 0.20720 0.20791 0.21128 0.21191 0.21459 0.21842 0.22019 0.22349 0.22686 0.22726 0.22979 0.23102 0.23537 0.23609 0.24017 0.24215 0.24362 0.24673 0.24802 0.25281 0.25772 0.26006 0.26136 0.26595 0.26728 0.27116 0.27371 0.27702 0.28058 0.28253 0.28338 0.28602 0.29046 0.29203 0.29541 0.29871 0.30322 0.30568 0.30952 0.31272 0.31563 0.32014 0.32056 0.32458 0.32876 0.33164 0.33732 0.33831 0.34505 0.34519 0.34888 0.35246 0.35678 0.36131 0.36248 0.36560 0.36709 0.37265 0.37724 0.37937 0.38143 0.38373 0.38707 0.39141 0.39571 0.40079 0.40245 0.40905 0.41332 0.41877 0.42224 0.42400 0.43098 0.43434 0.43547 0.43928 0.44256 0.44870 0.45399 0.45845 0.46714 0.46936 0.47054 0.47956 0.48627 0.49253 0.49939 0.49983 0.51160 0.51516 0.51947 0.52239 0.52775 0.53789 0.53985 0.54361 0.54526 0.55004 0.55851 0.55899 0.56142 0.56707 0.57248 0.57993 0.58183 0.58588 0.59084 0.59247 0.59749 0.59965 0.60198 0.60295 0.60658 0.61375 0.61591 0.61850 0.62134 0.62698 0.62766 0.63078 0.63328 0.63469 0.63794 0.64061 0.64366 0.64601 0.65157 0.65462 0.65750 0.65927 0.66337 0.66438 0.66924 0.67124 0.67463 0.67569 0.68446 0.68743 0.68884 0.69179 0.69799 0.70088 0.70279 0.71039 0.71314 0.71485 0.71645 0.71918 0.72080 0.72715 0.73211 0.73520 0.73722 0.74109 0.74552 0.74788 0.75906 0.76056 0.76598 0.76981 0.77935 0.78064 0.78693 0.79173 0.79420 0.79943 0.80420 0.80961 0.81560 0.82458 0.82641 0.83185 0.83298 0.84105 0.84338 0.85059 0.86033 0.86154 0.87144 0.87962 0.88712 0.89057 0.89308 0.89800 0.90394 0.90657 0.90860 0.91934 0.92583 0.92873 0.94053 0.95108 0.95532 0.95890 0.96251 0.96829 0.97093 0.97974 0.99416 0.99438 0.99573 1.00124 1.00415 1.00879 1.02290 1.02993 1.03318 1.04026 1.05464 1.05746 1.06580 1.07121 1.07148 1.08084 1.08305 1.08614 1.09316 1.09916 1.10271 1.10881 1.11866 1.12058 1.12165 1.12342 1.13469 1.13741 1.14127 1.15150 1.15416 1.15748 1.15819 1.16671 1.17008 1.17299 1.17820 1.18155 1.18267 1.19267 1.19853 1.20007 1.20152 1.20751 1.20868 1.21991 1.22514 1.22931 1.23678 1.23978 1.24624 1.25129 1.25464 1.25653 1.25752 1.26342 1.27344 1.27474 1.28280 1.28777 1.29458 1.29973 1.30708 1.30823 1.31633 1.32420 1.32864 1.33167 1.33621 1.34073 1.34890 1.35474 1.35660 1.36107 1.36382 1.36988 1.37269 1.38336 1.38941 1.39217 1.39606 1.40431 1.40616 1.41238 1.41841 1.42704 1.42956 1.43306 1.43976 1.44441 1.45324 1.45931 1.46279 1.47447 1.47987 1.48066 1.48399 1.48830 1.49303 1.49786 1.49911 1.50971 1.51191 1.51770 1.52304 1.52910 1.53155 1.53875 1.54084 1.54407 1.54689 1.55486 1.55623 1.56804 1.57440 1.58212 1.59131 1.59586 1.60441 1.60677 1.61158 1.61946 1.62322 1.62807 1.63619 1.64353 1.65304 1.66011 1.66241 1.66673 1.67170 1.68229 1.69081 1.69503 1.70330 1.70803 1.71733 1.72629 1.73676 1.73857 1.74467 1.75823 1.76552 1.76907 1.76960 1.78434 1.79083 1.79305 1.79816 1.80843 1.81284 1.82664 1.83487 1.84779 1.85616 1.86207 1.87050 1.87848 1.88697 1.89849 1.90731 1.90840 1.91130 1.92660 1.93020 1.94022 1.94719 1.94897 1.96310 1.96936 1.97353 1.98094 1.98744 2.00086 2.01460 2.02360 2.03192 2.04836 2.05349 2.06160 2.07228 2.07706 2.09517 2.10122 2.11355 2.12273 2.12396 2.13444 2.14453 2.15855 2.17277 2.18166 2.18515 2.18695 2.20542 2.21375 2.22289 2.24016 2.24924 2.25850 2.26343 2.27514 2.28750 2.29352 2.30518 2.31423 2.32186 2.34051 2.34601 2.35782 2.36659 2.37274 2.38267 2.39080 2.39886 2.40448 2.41262 2.42417 2.45411 2.45883 2.46649 2.47843 2.48696 2.50277 2.51568 2.53081 2.55832 2.57126 2.58374 2.58569 2.65295 2.65865 2.66260 2.67084 2.68536 2.70004 2.71824 2.72635 2.73650 2.75329 2.76717 2.78920 2.80087 2.80822 2.81578 2.82251 2.82911 2.83305 2.83972 2.84513 2.85097 2.86614 2.86932 2.88020 2.88462 2.90102 2.90590 2.91260 2.92145 2.94084 2.94622 2.95586 2.95700 2.96284 2.96517 2.97616 2.98059 2.98730 2.99886 3.00780 3.01606 3.02278 3.03217 3.04069 3.04507 3.04925 3.06495 3.06959 3.07623 3.07861 3.08332 3.08610 3.09522 3.09880 3.10384 3.11457 3.12258 3.13118 3.13618 3.14092 3.15200 3.15969 3.16651 3.16935 3.17900 3.19123 3.19616 3.20402 3.20652 3.21842 3.22167 3.22850 3.23277 3.23859 3.24501 3.24825 3.25403 3.26351 3.26825 3.28423 3.28632 3.28999 3.29771 3.30314 3.30652 3.31833 3.32387 3.33185 3.33764 3.34949 3.35400 3.35820 3.36033 3.36877 3.37534 3.38737 3.39263 3.40392 3.40997 3.41310 3.41845 3.42920 3.43228 3.43531 3.44729 3.45890 3.48127 3.48905 3.51132 3.51335 3.53745 3.54594 3.55351 3.56409 3.56592 3.57919 3.59047 3.59409 3.60609 3.62377 3.64144 3.65159 3.66170 3.66421 3.67259 3.67825 3.68480 3.69036 3.69626 3.70551 3.70886 3.72593 3.75259 3.75753 3.76728 3.77463 3.79309 3.80440 3.83288 3.84163 3.84481 3.86269 3.87981 3.88285 3.89570 3.89701 3.91139 3.91707 3.92198 3.92852 3.93875 3.95223 3.95616 3.96200 3.96901 3.97420 3.98481 3.99701 3.99847 4.01436 4.02118 4.02917 4.03575 4.06594 4.07890 4.08277 4.10339 4.10776 4.10965 4.13199 4.13700 4.14615 4.16374 4.16988 4.17763 4.18427 4.19002 4.19416 4.21379 4.21798 4.23217 4.24115 4.24810 4.25049 4.26504 4.27360 4.27998 4.28534 4.29674 4.31105 4.31487 4.32214 4.32322 4.33102 4.33909 4.34584 4.35529 4.36335 4.36958 4.38116 4.39596 4.39910 4.40175 4.41362 4.42755 4.44373 4.45154 4.45897 4.46774 4.47101 4.47682 4.48882 4.49709 4.50218 4.50690 4.51513 4.51967 4.52460 4.52636 4.53419 4.54085 4.54789 4.55726 4.56215 4.56692 4.57421 4.59093 4.59355 4.60171 4.60892 4.62230 4.63124 4.63891 4.65705 4.66772 4.67137 4.67686 4.68621 4.69445 4.70298 4.70445 4.72863 4.74018 4.75122 4.76189 4.77381 4.78152 4.78565 4.79911 4.80927 4.83181 4.84430 4.84530 4.86690 4.87277 4.88916 4.90184 4.90356 4.91892 4.92717 4.93564 4.96116 4.97269 4.98529 4.99356 5.01029 5.05161 5.05440 5.10176 5.13880 5.14870 5.17196 5.20539 5.26413 5.29494 5.34661 5.35403 5.36896 5.38971 5.42997 5.43356 5.47795 5.52247 5.54246 5.55161 5.56048 5.57547 5.58265 5.59556 5.61053 5.68354 5.70472 5.75504 5.76290 5.77394 5.79737 5.80297 5.80951 5.83439 5.84241 5.85296 5.86641 5.87854 5.88585 5.89844 5.91701 5.96877 6.00202 6.10147 6.14402 6.32045 6.45531 6.51882 6.60751 6.76391 6.90207 7.15278 7.16504 7.17706 7.18381 7.19138 7.21039 7.22672 7.23412 7.24141 7.26360 7.28199 7.30679 7.30990 7.31612 7.32888 7.34099 7.34748 7.36839 7.37442 7.38336 7.39074 7.39836 7.43010 7.44708 7.48707 7.50255 7.51789 7.58640 7.58833 7.59770 7.62071 7.64974 7.66783 7.69160 7.69550 7.69831 7.72474 7.77354 7.78995 7.80322 7.81774 7.84329 7.85560 7.89524 7.92230 7.96374 7.96904 8.00155 8.02083 8.04188 8.06625 8.06861 8.09555 8.13373 8.15507 8.16846 8.17521 8.20123 8.24235 8.25293 8.28544 8.30956 8.32289 8.36546 8.38047 8.38894 8.41569 8.46073 8.48118 8.55975 8.62941 8.69316 8.74758 8.77061 8.89333 10.17087 10.27138 10.39571 10.44435 10.47234 10.51160 10.52159 10.53297 10.54871 10.60365 10.66674 10.71802 10.76331 10.76943 10.78779 10.91399 10.96419 11.09114 11.11942 11.24371 11.27382 11.33551 11.51943 11.72580 12.28147 24.23599 24.30564 24.33323 24.37881 24.44956 24.49528 24.51207 24.52968 24.54603 24.54937 24.68818 25.02844 25.16111 25.24628 25.50874 36.13996 36.18366 36.21749 36.32608 36.37987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.835576 -1.127160 -0.948688 -0.548272 -0.960743 -0.406555 -0.145557 -0.161737 -0.511779 -0.450705 0.300931 -0.367740 0.715161 -0.145624 1.042863 -0.354083 1.370811 -0.607799 -0.612457 0.516686 0.139210 0.158806 0.164480 0.138263 0.155432 0.159396 0.192770 0.165312 0.155104 0.156462 0.155849 0.156807 0.146974 0.146636 0.142343 0.201923 0.154547 0.154544 0.145205 0.154220 0.162731 0.171047 0.271523 0.293657 0.194785 -0.00000 7.4271 -5.3682 1.4856 9.2837 -162.7281 -121.9693 -126.0754 18.3393 -5.9926 0.2223 -25.8039 14.9550 10.8489 18.3393 -5.9926 0.2223 132.0100 -44.6337 -0.0314 17.9974 -93.9823 21.2010 11.8547 -3.9515 11.2435 -12.9117 -13514.6049 -1557.3573 -390.3775 402.0078 -165.6431 127.3876 -34.1195 -7.7647 1.0274 -2609.1952 -2224.2962 -339.4061 54.0037 -34.6691 7.8627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON21 APULGAR 2024-10-07T00:00:00.000 0 Single Point ametoctradin CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.7961892 RMSD=4.154e-09 Dipole=-1.3454444,3.2884906,0.8462585 Quadrupole=4.793979,-21.0816139,16.2876349,10.6917784,-1.7982428,0.5002397 PG=C01 [X(C15H25N5)] 0 0.4391530224 -3.0563475724 1.9186509134 0 1.1579510735 -3.1775482531 -0.3408146369 0 -0.6151358092 -1.250599668 2.9060647149 0 0.4405264841 -3.8306181387 3.045092704 0 1.4069086553 -4.9397867379 1.3035386745 0 0.0259245894 2.7235672266 0.6135536877 0 0.5638628038 1.2910797029 0.7208433913 0 -0.3313660512 3.1631359271 -0.8109811491 0 -0.4685139109 0.2103585711 0.3445966312 0 -0.7904676755 4.6223356262 -0.891585936 0 0.050501362 -1.1950561459 0.5415736771 0 -1.1522201473 5.071079842 -2.3104079482 0 0.679971668 -1.9327110989 -0.4886730673 0 -1.6164650336 6.5287880918 -2.3911049885 0 -0.0542842054 -1.7881191109 1.8058083662 0 0.8167268709 -1.3600104871 -1.879497548 0 1.0277201155 -3.7297134752 0.8625008457 0 -1.9730014714 6.9668222588 -3.8133840541 0 -0.4105444846 -1.6778841691 -2.750424436 0 1.0306196574 -4.9348288105 2.5990938188 0 0.7805199708 3.4105167453 1.0157014248 0 -0.8576036888 2.8272248849 1.2576257355 0 1.4442957831 1.1787325174 0.0769931656 0 0.9097704205 1.1120782406 1.7451479379 0 0.5430601157 3.0209726825 -1.459950722 0 -1.1221147644 2.5200586961 -1.2146963464 0 -0.7828303607 0.3411049588 -0.6899937265 0 -1.3768044569 0.3552609455 0.9408314426 0 -1.6595470265 4.7636662244 -0.2354014901 0 0.0008529476 5.2731626548 -0.4969430021 0 -1.9421766901 4.4192082208 -2.7067272281 0 -0.2827903702 4.9328742525 -2.9668890541 0 -0.8279974603 7.1806139031 -1.9944005063 0 -2.4866404729 6.6663745204 -1.736989362 0 1.7066883928 -1.8007931342 -2.3341071382 0 0.9732639318 -0.2802278813 -1.8380459422 0 -1.1112936048 6.8715462057 -4.4831115979 0 -2.7811459945 6.3520279351 -4.2246599961 0 -2.3020836106 8.0104868363 -3.8417047248 0 -0.2788258408 -1.2711008318 -3.7570300002 0 -1.3231229042 -1.2481929091 -2.3274895366 0 -0.5534975179 -2.7586509905 -2.8356645039 0 -0.5250071203 -1.7369785109 3.7870951831 0 -0.8361536628 -0.2675431566 2.9349069029 0 1.1910761018 -5.7750209901 3.2590599735